GENERAL INFO

Title: 000067502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 2 S 1
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: -738.029592184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7430 0.0000 0.0000 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3028 -59.8405 -61.2365 -0.0002 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -738.029592182 Eh
Zero-point correction 0.087392 Eh
Thermal correction to Energy 0.093873 Eh
Thermal correction to Enthalpy 0.094818 Eh
Thermal correction to Gibbs Free Energy 0.056310 Eh
Sum of electronic and zero-point Energies -737.942200 Eh
Sum of electronic and thermal Energies -737.935719 Eh
Sum of electronic and thermal Enthalpies -737.934775 Eh
Sum of electronic and thermal Free Energies -737.973282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7430 0.0000 0.0000 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5802 -59.8405 -61.2365 -0.0001 0.0000 0.0000

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