/DETA/DETA_Cs_5 DETA_Cs_5f

GENERAL INFO

Title:	/DETA/DETA_Cs_5 DETA_Cs_5f
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322367
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 K
Pressure	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:	-322.352272651	Eh

Energy	Value	Units
H3ACC	108.53617894	Eh
H3BCC	108.93420973	Eh
N2CC	110.98966223	Eh
H3ACCN	175.78482364	Eh
H3BCCN	-67.5646187	Eh
N2CCN	57.1136704	Eh
H2NANCC	162.24981455	Eh
H2NBNCC	-80.34260564	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2556	1.1241	0.0000	1.6853

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.2610	-41.0312	-37.5204	-2.7002	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.352272651	Eh
Zero-point correction	0.200432	Eh
Thermal correction to Energy	0.209113	Eh
Thermal correction to Enthalpy	0.210057	Eh
Thermal correction to Gibbs Free Energy	0.166608	Eh
Sum of electronic and zero-point Energies	-322.151841	Eh
Sum of electronic and thermal Energies	-322.143160	Eh
Sum of electronic and thermal Enthalpies	-322.142216	Eh
Sum of electronic and thermal Free Energies	-322.185665	Eh

Energy	Value	Units
H3ACC	108.53617894	Eh
H3BCC	108.93420973	Eh
N2CC	110.98966223	Eh
H3ACCN	175.78482364	Eh
H3BCCN	-67.5646187	Eh
N2CCN	57.1136704	Eh
H2NANCC	162.24981455	Eh
H2NBNCC	-80.34260564	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.2556	1.1241	0.0000	1.6853

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.2610	-41.0312	-37.5204	-2.7002	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.364208911	Eh

Energy	Value	Units
H3ACC	108.4311109	Eh
H3BCC	109.01767404	Eh
N2CC	111.25380451	Eh
H3ACCN	176.19464075	Eh
H3BCCN	-67.00937886	Eh
N2CCN	57.5735614	Eh
H2NANCC	160.05327138	Eh
H2NBNCC	-81.37093699	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3100	0.9603	0.0000	1.6243

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.3210	-42.0663	-37.7262	-3.0993	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.200049	Eh
Thermal correction to Energy	0.208790	Eh
Thermal correction to Enthalpy	0.209734	Eh
Thermal correction to Gibbs Free Energy	0.166157	Eh
Sum of electronic and zero-point Energies	-322.164160	Eh
Sum of electronic and thermal Energies	-322.155419	Eh
Sum of electronic and thermal Enthalpies	-322.154475	Eh
Sum of electronic and thermal Free Energies	-322.198052	Eh

Energy	Value	Units
H3ACC	108.4311109	Eh
H3BCC	109.01767404	Eh
N2CC	111.25380451	Eh
H3ACCN	176.19464075	Eh
H3BCCN	-67.00937886	Eh
N2CCN	57.5735614	Eh
H2NANCC	160.05327138	Eh
H2NBNCC	-81.37093699	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3100	0.9603	0.0000	1.6243

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.3210	-42.0663	-37.7262	-3.0993	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.349261010	Eh


alpha-alpha	T2 =	0.4011053455e-01	E2 =	-0.1255864234e+00
alpha-beta	T2 =	0.2414756978e+00	E2 =	-0.7660363965e+00
beta-beta	T2 =	0.4011053455e-01	E2 =	-0.1255864234e+00
	ANorm	0.1149650715e+01
	E2	-0.1017209243e+01
	EUMP2	-0.32336647025337e+03

Energy	Value	Units
H3ACC	109.0805897	Eh
H3BCC	108.86679915	Eh
N2CC	109.50153176	Eh
H3ACCN	173.0568197	Eh
H3BCCN	-69.75441564	Eh
N2CCN	54.67543801	Eh
H2NANCC	164.09038231	Eh
H2NBNCC	-80.92488582	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3550	1.0160	0.0000	1.6936

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.7539	-40.8954	-37.6081	-2.0515	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.349261010	Eh
Zero-point correction	0.190799	Eh
Thermal correction to Energy	0.199614	Eh
Thermal correction to Enthalpy	0.200558	Eh
Thermal correction to Gibbs Free Energy	0.156946	Eh
Sum of electronic and zero-point Energies	-323.175671	Eh
Sum of electronic and thermal Energies	-323.166856	Eh
Sum of electronic and thermal Enthalpies	-323.165912	Eh
Sum of electronic and thermal Free Energies	-323.209524	Eh


alpha-alpha	T2 =	0.4011053453e-01	E2 =	-0.1255864237e+00
alpha-beta	T2 =	0.2414756980e+00	E2 =	-0.7660363987e+00
beta-beta	T2 =	0.4011053453e-01	E2 =	-0.1255864237e+00
	ANorm	0.1625851633e+01
	E2	-0.1017209246e+01
	EUMP2	-0.32336647025621e+03

Energy	Value	Units
H3ACC	109.0805897	Eh
H3BCC	108.86679915	Eh
N2CC	109.50153176	Eh
H3ACCN	173.0568197	Eh
H3BCCN	-69.75441564	Eh
N2CCN	54.67543801	Eh
H2NANCC	164.09038231	Eh
H2NBNCC	-80.92488582	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3550	1.0160	0.0000	1.6936

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-50.7539	-40.8954	-37.6081	-2.0515	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.361266502	Eh


alpha-alpha	T2 =	0.4201285466e-01	E2 =	-0.1283197868e+00
alpha-beta	T2 =	0.2486907315e+00	E2 =	-0.7770635182e+00
beta-beta	T2 =	0.4201285466e-01	E2 =	-0.1283197868e+00
	ANorm	0.1154433385e+01
	E2	-0.1033703092e+01
	EUMP2	-0.32339496959384e+03

Energy	Value	Units
H3ACC	109.04972375	Eh
H3BCC	108.85244316	Eh
N2CC	109.79385008	Eh
H3ACCN	174.49969186	Eh
H3BCCN	-67.95715837	Eh
N2CCN	56.19095732	Eh
H2NANCC	159.86261394	Eh
H2NBNCC	-82.85455915	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3256	0.9045	0.0000	1.6048

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.4106	-42.1311	-37.8167	-2.8217	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.361266502	Eh
Zero-point correction	0.189797	Eh
Thermal correction to Energy	0.198716	Eh
Thermal correction to Enthalpy	0.199660	Eh
Thermal correction to Gibbs Free Energy	0.155795	Eh
Sum of electronic and zero-point Energies	-323.205172	Eh
Sum of electronic and thermal Energies	-323.196254	Eh
Sum of electronic and thermal Enthalpies	-323.195310	Eh
Sum of electronic and thermal Free Energies	-323.239174	Eh


alpha-alpha	T2 =	0.4201285466e-01	E2 =	-0.1283197867e+00
alpha-beta	T2 =	0.2486907315e+00	E2 =	-0.7770635179e+00
beta-beta	T2 =	0.4201285466e-01	E2 =	-0.1283197867e+00
	ANorm	0.1632615350e+01
	E2	-0.1033703091e+01
	EUMP2	-0.32339496959344e+03

Energy	Value	Units
H3ACC	109.04972375	Eh
H3BCC	108.85244316	Eh
N2CC	109.79385008	Eh
H3ACCN	174.49969186	Eh
H3BCCN	-67.95715837	Eh
N2CCN	56.19095732	Eh
H2NANCC	159.86261394	Eh
H2NBNCC	-82.85455915	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
1.3256	0.9045	0.0000	1.6048

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-51.4106	-42.1311	-37.8167	-2.8217	0.0000	0.0000

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