/DETA/DETA_Cs_7 DETA_Cs_7

GENERAL INFO

Title:	/DETA/DETA_Cs_7 DETA_Cs_7
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322362
Program:	Gaussian 03 AM64L-G03RevD.02
Author:	Pye, Cory
Formula:	C4H13N3
Calculation type:	Geometry optimization Minimum
Method(s):	RHF RMP2-FC
Temperature	298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure	1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group		NOp

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.399127015	Eh

Energy	Value	Units
H3ACC	109.08388175	Eh
H3BCC	109.06168326	Eh
N2CC	114.21523145	Eh
H3ACCN	180.08866103	Eh
H3BCCN	62.86015952	Eh
N2CCN	-58.13494795	Eh
H2NANCC	51.07597477	Eh
H2NBNCC	-59.65394691	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8000	-2.7173	0.0000	2.8327

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-39.1097	-45.4632	-54.9001	-1.9802	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.399127015	Eh
Zero-point correction	0.218685	Eh
Thermal correction to Energy	0.227170	Eh
Thermal correction to Enthalpy	0.228114	Eh
Thermal correction to Gibbs Free Energy	0.184962	Eh
Sum of electronic and zero-point Energies	-318.180442	Eh
Sum of electronic and thermal Energies	-318.171957	Eh
Sum of electronic and thermal Enthalpies	-318.171013	Eh
Sum of electronic and thermal Free Energies	-318.214165	Eh

Energy	Value	Units
H3ACC	109.08388175	Eh
H3BCC	109.06168326	Eh
N2CC	114.21523145	Eh
H3ACCN	180.08866103	Eh
H3BCCN	62.86015952	Eh
N2CCN	-58.13494795	Eh
H2NANCC	51.07597477	Eh
H2NBNCC	-59.65394691	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8000	-2.7173	0.0000	2.8327

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-39.1097	-45.4632	-54.9001	-1.9802	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.563369001	Eh

Energy	Value	Units
H3ACC	109.78067036	Eh
H3BCC	109.05343138	Eh
N2CC	113.39928263	Eh
H3ACCN	178.88455107	Eh
H3BCCN	61.62397486	Eh
N2CCN	-59.26950774	Eh
H2NANCC	49.62719131	Eh
H2NBNCC	-74.64102841	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.1815	-2.9272	0.0000	2.9328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.1842	-49.9694	-54.0868	-1.5549	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.563369001	Eh
Zero-point correction	0.197870	Eh
Thermal correction to Energy	0.206587	Eh
Thermal correction to Enthalpy	0.207531	Eh
Thermal correction to Gibbs Free Energy	0.164211	Eh
Sum of electronic and zero-point Energies	-320.365499	Eh
Sum of electronic and thermal Energies	-320.356782	Eh
Sum of electronic and thermal Enthalpies	-320.355838	Eh
Sum of electronic and thermal Free Energies	-320.399158	Eh

Energy	Value	Units
H3ACC	109.78067036	Eh
H3BCC	109.05343138	Eh
N2CC	113.39928263	Eh
H3ACCN	178.88455107	Eh
H3BCCN	61.62397486	Eh
N2CCN	-59.26950774	Eh
H2NANCC	49.62719131	Eh
H2NBNCC	-74.64102841	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.1815	-2.9272	0.0000	2.9328

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.1842	-49.9694	-54.0868	-1.5549	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354131320	Eh

Energy	Value	Units
H3ACC	109.10910534	Eh
H3BCC	109.11401806	Eh
N2CC	115.50670715	Eh
H3ACCN	175.89547327	Eh
H3BCCN	60.1992844	Eh
N2CCN	-61.70123739	Eh
H2NANCC	51.4014546	Eh
H2NBNCC	-65.5908328	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3395	-2.5142	0.0000	2.5370

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.7502	-48.8577	-57.2592	-2.0878	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.354131320	Eh
Zero-point correction	0.200046	Eh
Thermal correction to Energy	0.208630	Eh
Thermal correction to Enthalpy	0.209574	Eh
Thermal correction to Gibbs Free Energy	0.166467	Eh
Sum of electronic and zero-point Energies	-322.154086	Eh
Sum of electronic and thermal Energies	-322.145501	Eh
Sum of electronic and thermal Enthalpies	-322.144557	Eh
Sum of electronic and thermal Free Energies	-322.187665	Eh

Energy	Value	Units
H3ACC	109.10910534	Eh
H3BCC	109.11401806	Eh
N2CC	115.50670715	Eh
H3ACCN	175.89547327	Eh
H3BCCN	60.1992844	Eh
N2CCN	-61.70123739	Eh
H2NANCC	51.4014546	Eh
H2NBNCC	-65.5908328	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.3395	-2.5142	0.0000	2.5370

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.7502	-48.8577	-57.2592	-2.0878	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.364804091	Eh

Energy	Value	Units
H3ACC	109.00406811	Eh
H3BCC	109.20080784	Eh
N2CC	115.74809951	Eh
H3ACCN	174.74378869	Eh
H3BCCN	59.04363877	Eh
N2CCN	-63.02225466	Eh
H2NANCC	51.93043418	Eh
H2NBNCC	-66.49257118	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4171	-2.5911	0.0000	2.6245

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3090	-49.6151	-58.3390	-2.2417	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.199660	Eh
Thermal correction to Energy	0.208325	Eh
Thermal correction to Enthalpy	0.209269	Eh
Thermal correction to Gibbs Free Energy	0.165946	Eh
Sum of electronic and zero-point Energies	-322.165144	Eh
Sum of electronic and thermal Energies	-322.156479	Eh
Sum of electronic and thermal Enthalpies	-322.155535	Eh
Sum of electronic and thermal Free Energies	-322.198858	Eh

Energy	Value	Units
H3ACC	109.00406811	Eh
H3BCC	109.20080784	Eh
N2CC	115.74809951	Eh
H3ACCN	174.74378869	Eh
H3BCCN	59.04363877	Eh
N2CCN	-63.02225466	Eh
H2NANCC	51.93043418	Eh
H2NBNCC	-66.49257118	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4171	-2.5911	0.0000	2.6245

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3090	-49.6151	-58.3390	-2.2417	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351275281	Eh


alpha-alpha	T2 =	0.4024838977e-01	E2 =	-0.1257110007e+00
alpha-beta	T2 =	0.2417814627e+00	E2 =	-0.7660790030e+00
beta-beta	T2 =	0.4024838977e-01	E2 =	-0.1257110007e+00
	ANorm	0.1149903580e+01
	E2	-0.1017501004e+01
	EUMP2	-0.32336877628571e+03

Energy	Value	Units
H3ACC	109.610248	Eh
H3BCC	108.9837239	Eh
N2CC	114.95299565	Eh
H3ACCN	178.02553154	Eh
H3BCCN	61.95591013	Eh
N2CCN	-59.32356628	Eh
H2NANCC	47.52700937	Eh
H2NBNCC	-66.19763939	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4512	-2.8974	0.0000	2.9323

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.9117	-49.8491	-57.1731	-2.2427	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351275281	Eh
Zero-point correction	0.190400	Eh
Thermal correction to Energy	0.199156	Eh
Thermal correction to Enthalpy	0.200100	Eh
Thermal correction to Gibbs Free Energy	0.156702	Eh
Sum of electronic and zero-point Energies	-323.178376	Eh
Sum of electronic and thermal Energies	-323.169620	Eh
Sum of electronic and thermal Enthalpies	-323.168676	Eh
Sum of electronic and thermal Free Energies	-323.212075	Eh


alpha-alpha	T2 =	0.4024838985e-01	E2 =	-0.1257110008e+00
alpha-beta	T2 =	0.2417814630e+00	E2 =	-0.7660790036e+00
beta-beta	T2 =	0.4024838985e-01	E2 =	-0.1257110008e+00
	ANorm	0.1626209238e+01
	E2	-0.1017501005e+01
	EUMP2	-0.32336877628657e+03

Energy	Value	Units
H3ACC	109.610248	Eh
H3BCC	108.9837239	Eh
N2CC	114.95299565	Eh
H3ACCN	178.02553154	Eh
H3BCCN	61.95591013	Eh
N2CCN	-59.32356628	Eh
H2NANCC	47.52700937	Eh
H2NBNCC	-66.19763939	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4512	-2.8974	0.0000	2.9323

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.9117	-49.8491	-57.1731	-2.2427	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.362130614	Eh


alpha-alpha	T2 =	0.4196039788e-01	E2 =	-0.1281945980e+00
alpha-beta	T2 =	0.2482268349e+00	E2 =	-0.7762087841e+00
beta-beta	T2 =	0.4196039788e-01	E2 =	-0.1281945980e+00
	ANorm	0.1154187000e+01
	E2	-0.1032597980e+01
	EUMP2	-0.32339472859403e+03

Energy	Value	Units
H3ACC	109.46489204	Eh
H3BCC	109.05883853	Eh
N2CC	115.33170914	Eh
H3ACCN	176.00092646	Eh
H3BCCN	59.85392464	Eh
N2CCN	-61.65322225	Eh
H2NANCC	48.25413138	Eh
H2NBNCC	-68.77991939	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4353	-2.8864	0.0000	2.9191

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3222	-50.5626	-57.7535	-2.2631	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.362130614	Eh
Zero-point correction	0.189284	Eh
Thermal correction to Energy	0.198200	Eh
Thermal correction to Enthalpy	0.199144	Eh
Thermal correction to Gibbs Free Energy	0.155339	Eh
Sum of electronic and zero-point Energies	-323.205445	Eh
Sum of electronic and thermal Energies	-323.196528	Eh
Sum of electronic and thermal Enthalpies	-323.195584	Eh
Sum of electronic and thermal Free Energies	-323.239390	Eh


alpha-alpha	T2 =	0.4196039766e-01	E2 =	-0.1281945981e+00
alpha-beta	T2 =	0.2482268342e+00	E2 =	-0.7762087854e+00
beta-beta	T2 =	0.4196039766e-01	E2 =	-0.1281945981e+00
	ANorm	0.1632266908e+01
	E2	-0.1032597982e+01
	EUMP2	-0.32339472859557e+03

Energy	Value	Units
H3ACC	109.46489204	Eh
H3BCC	109.05883853	Eh
N2CC	115.33170914	Eh
H3ACCN	176.00092646	Eh
H3BCCN	59.85392464	Eh
N2CCN	-61.65322225	Eh
H2NANCC	48.25413138	Eh
H2NBNCC	-68.77991939	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.4353	-2.8864	0.0000	2.9191

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-41.3222	-50.5626	-57.7535	-2.2631	0.0000	0.0000

Report data

Creative Commons License

This HTML file

Creative Commons License