GENERAL INFO

Title: 000015073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -265.155741686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0938 0.0987 0.0003 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.3732 -30.6158 -38.3846 -4.4795 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -265.155734770 Eh
Zero-point correction 0.097019 Eh
Thermal correction to Energy 0.102541 Eh
Thermal correction to Enthalpy 0.103485 Eh
Thermal correction to Gibbs Free Energy 0.067888 Eh
Sum of electronic and zero-point Energies -265.058716 Eh
Sum of electronic and thermal Energies -265.053193 Eh
Sum of electronic and thermal Enthalpies -265.052249 Eh
Sum of electronic and thermal Free Energies -265.087847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0949 0.0479 0.0003 3.0953

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4889 -31.0487 -38.3846 -4.6375 -0.0001 0.0000

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