/DETA/DETA_Cs_1 DETA_Cs_1

GENERAL INFO

Title:	/DETA/DETA_Cs_1 DETA_Cs_1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/322372
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:	-318.394480655	Eh

Energy	Value	Units
H3ACC	109.18875942	Eh
H3BCC	108.86005699	Eh
N2CC	114.54196248	Eh
H3ACCN	61.09311942	Eh
H3BCCN	-56.11661089	Eh
N2CCN	182.36100522	Eh
H2NANCC	57.26523078	Eh
H2NBNCC	-54.78654284	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8642	-2.6731	0.0000	2.8093

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.1946	-41.0707	-60.9030	-1.3384	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-318.394480655	Eh
Zero-point correction	0.218085	Eh
Thermal correction to Energy	0.226851	Eh
Thermal correction to Enthalpy	0.227795	Eh
Thermal correction to Gibbs Free Energy	0.184019	Eh
Sum of electronic and zero-point Energies	-318.176395	Eh
Sum of electronic and thermal Energies	-318.167630	Eh
Sum of electronic and thermal Enthalpies	-318.166686	Eh
Sum of electronic and thermal Free Energies	-318.210461	Eh

Energy	Value	Units
H3ACC	109.18875942	Eh
H3BCC	108.86005699	Eh
N2CC	114.54196248	Eh
H3ACCN	61.09311942	Eh
H3BCCN	-56.11661089	Eh
N2CCN	182.36100522	Eh
H2NANCC	57.26523078	Eh
H2NBNCC	-54.78654284	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8642	-2.6731	0.0000	2.8093

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-40.1946	-41.0707	-60.9030	-1.3384	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.559843108	Eh

Energy	Value	Units
H3ACC	109.484055	Eh
H3BCC	108.30941038	Eh
N2CC	114.21599348	Eh
H3ACCN	60.10410197	Eh
H3BCCN	-56.74639661	Eh
N2CCN	181.54740071	Eh
H2NANCC	66.44351701	Eh
H2NBNCC	-64.11653763	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.2971	-2.3413	0.0000	2.6766

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5144	-43.7641	-57.8293	-2.5075	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-320.559843108	Eh
Zero-point correction	0.196605	Eh
Thermal correction to Energy	0.205788	Eh
Thermal correction to Enthalpy	0.206732	Eh
Thermal correction to Gibbs Free Energy	0.162413	Eh
Sum of electronic and zero-point Energies	-320.363238	Eh
Sum of electronic and thermal Energies	-320.354055	Eh
Sum of electronic and thermal Enthalpies	-320.353111	Eh
Sum of electronic and thermal Free Energies	-320.397430	Eh

Energy	Value	Units
H3ACC	109.484055	Eh
H3BCC	108.30941038	Eh
N2CC	114.21599348	Eh
H3ACCN	60.10410197	Eh
H3BCCN	-56.74639661	Eh
N2CCN	181.54740071	Eh
H2NANCC	66.44351701	Eh
H2NBNCC	-64.11653763	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-1.2971	-2.3413	0.0000	2.6766

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5144	-43.7641	-57.8293	-2.5074	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351042395	Eh

Energy	Value	Units
H3ACC	109.49579072	Eh
H3BCC	108.88136784	Eh
N2CC	115.19722438	Eh
H3ACCN	58.84125285	Eh
H3BCCN	-57.26695081	Eh
N2CCN	180.5171868	Eh
H2NANCC	60.81294668	Eh
H2NBNCC	-58.41186519	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9505	-2.4890	0.0000	2.6643

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.1537	-44.2291	-61.2377	-1.9567	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.351042395	Eh
Zero-point correction	0.199368	Eh
Thermal correction to Energy	0.208257	Eh
Thermal correction to Enthalpy	0.209201	Eh
Thermal correction to Gibbs Free Energy	0.165519	Eh
Sum of electronic and zero-point Energies	-322.151675	Eh
Sum of electronic and thermal Energies	-322.142786	Eh
Sum of electronic and thermal Enthalpies	-322.141841	Eh
Sum of electronic and thermal Free Energies	-322.185524	Eh

Energy	Value	Units
H3ACC	109.49579072	Eh
H3BCC	108.88136784	Eh
N2CC	115.19722438	Eh
H3ACCN	58.84125285	Eh
H3BCCN	-57.26695081	Eh
N2CCN	180.5171868	Eh
H2NANCC	60.81294668	Eh
H2NBNCC	-58.41186519	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9505	-2.4890	0.0000	2.6643

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.1537	-44.2291	-61.2377	-1.9567	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.362613127	Eh

Energy	Value	Units
H3ACC	109.57665446	Eh
H3BCC	109.00713243	Eh
N2CC	115.16056554	Eh
H3ACCN	58.55890372	Eh
H3BCCN	-57.73634267	Eh
N2CCN	180.15575724	Eh
H2NANCC	61.555782	Eh
H2NBNCC	-59.09090479	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9480	-2.4552	0.0000	2.6319

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5119	-45.3444	-62.6438	-2.1050	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
Zero-point correction	0.199050	Eh
Thermal correction to Energy	0.208005	Eh
Thermal correction to Enthalpy	0.208950	Eh
Thermal correction to Gibbs Free Energy	0.165089	Eh
Sum of electronic and zero-point Energies	-322.163563	Eh
Sum of electronic and thermal Energies	-322.154608	Eh
Sum of electronic and thermal Enthalpies	-322.153664	Eh
Sum of electronic and thermal Free Energies	-322.197524	Eh

Energy	Value	Units
H3ACC	109.57665446	Eh
H3BCC	109.00713243	Eh
N2CC	115.16056554	Eh
H3ACCN	58.55890372	Eh
H3BCCN	-57.73634267	Eh
N2CCN	180.15575724	Eh
H2NANCC	61.555782	Eh
H2NBNCC	-59.09090479	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9480	-2.4552	0.0000	2.6319

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5119	-45.3444	-62.6438	-2.1050	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.348516027	Eh


alpha-alpha	T2 =	0.4000320856e-01	E2 =	-0.1251001675e+00
alpha-beta	T2 =	0.2410808522e+00	E2 =	-0.7644620610e+00
beta-beta	T2 =	0.4000320856e-01	E2 =	-0.1251001675e+00
	ANorm	0.1149385605e+01
	E2	-0.1014662396e+01
	EUMP2	-0.32336317842260e+03

Energy	Value	Units
H3ACC	109.47070343	Eh
H3BCC	108.7889835	Eh
N2CC	115.34795143	Eh
H3ACCN	59.79925922	Eh
H3BCCN	-56.45899453	Eh
N2CCN	181.36515183	Eh
H2NANCC	59.27593837	Eh
H2NBNCC	-56.70447799	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8253	-2.6046	0.0000	2.7322

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.1823	-44.3789	-63.3261	-1.7949	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.348516027	Eh
Zero-point correction	0.189817	Eh
Thermal correction to Energy	0.198923	Eh
Thermal correction to Enthalpy	0.199867	Eh
Thermal correction to Gibbs Free Energy	0.155731	Eh
Sum of electronic and zero-point Energies	-323.173361	Eh
Sum of electronic and thermal Energies	-323.164256	Eh
Sum of electronic and thermal Enthalpies	-323.163312	Eh
Sum of electronic and thermal Free Energies	-323.207448	Eh


alpha-alpha	T2 =	0.4000320846e-01	E2 =	-0.1251001673e+00
alpha-beta	T2 =	0.2410808518e+00	E2 =	-0.7644620604e+00
beta-beta	T2 =	0.4000320846e-01	E2 =	-0.1251001673e+00
	ANorm	0.1625476711e+01
	E2	-0.1014662395e+01
	EUMP2	-0.32336317842169e+03

Energy	Value	Units
H3ACC	109.47122063	Eh
H3BCC	108.7889835	Eh
N2CC	115.34795143	Eh
H3ACCN	59.79925922	Eh
H3BCCN	-56.45899453	Eh
N2CCN	181.36515183	Eh
H2NANCC	59.27593837	Eh
H2NBNCC	-56.70447799	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.8253	-2.6046	0.0000	2.7322

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.1823	-44.3789	-63.3261	-1.7949	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.360164531	Eh


alpha-alpha	T2 =	0.4176044001e-01	E2 =	-0.1276574256e+00
alpha-beta	T2 =	0.2477581584e+00	E2 =	-0.7748462143e+00
beta-beta	T2 =	0.4176044001e-01	E2 =	-0.1276574256e+00
	ANorm	0.1153810660e+01
	E2	-0.1030161065e+01
	EUMP2	-0.32339032559601e+03

Energy	Value	Units
H3ACC	109.53337145	Eh
H3BCC	108.90132896	Eh
N2CC	115.3525541	Eh
H3ACCN	59.31648304	Eh
H3BCCN	-57.23907065	Eh
N2CCN	180.76165144	Eh
H2NANCC	61.05605526	Eh
H2NBNCC	-58.06256452	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9565	-2.5156	0.0000	2.6913

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5700	-45.4344	-63.8570	-2.0949	0.0000	0.0000

JOB |

Energies

Energy	Value	Units
SCF Done:	-322.360164531	Eh
Zero-point correction	0.188825	Eh
Thermal correction to Energy	0.198081	Eh
Thermal correction to Enthalpy	0.199025	Eh
Thermal correction to Gibbs Free Energy	0.154489	Eh
Sum of electronic and zero-point Energies	-323.201501	Eh
Sum of electronic and thermal Energies	-323.192245	Eh
Sum of electronic and thermal Enthalpies	-323.191300	Eh
Sum of electronic and thermal Free Energies	-323.235836	Eh


alpha-alpha	T2 =	0.4176043996e-01	E2 =	-0.1276574256e+00
alpha-beta	T2 =	0.2477581582e+00	E2 =	-0.7748462147e+00
beta-beta	T2 =	0.4176043996e-01	E2 =	-0.1276574256e+00
	ANorm	0.1631734683e+01
	E2	-0.1030161066e+01
	EUMP2	-0.32339032559646e+03

Energy	Value	Units
H3ACC	109.53337145	Eh
H3BCC	108.90132896	Eh
N2CC	115.3525541	Eh
H3ACCN	59.31648304	Eh
H3BCCN	-57.23907065	Eh
N2CCN	180.76165144	Eh
H2NANCC	61.05605526	Eh
H2NBNCC	-58.06256452	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
-0.9565	-2.5156	0.0000	2.6913

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-42.5700	-45.4344	-63.8570	-2.0949	0.0000	0.0000

Report data

Creative Commons License

This HTML file

Creative Commons License