GENERAL INFO

Title: 000034175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -814.101780421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5791 -1.4234 0.1817 6.7337

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3412 -75.4033 -72.6922 -0.5767 -0.5314 0.4734

JOB |

Energies

Energy Value Units
SCF Done: -814.101772719 Eh
Zero-point correction 0.095214 Eh
Thermal correction to Energy 0.105078 Eh
Thermal correction to Enthalpy 0.106022 Eh
Thermal correction to Gibbs Free Energy 0.058775 Eh
Sum of electronic and zero-point Energies -814.006559 Eh
Sum of electronic and thermal Energies -813.996695 Eh
Sum of electronic and thermal Enthalpies -813.995751 Eh
Sum of electronic and thermal Free Energies -814.042997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6969 -0.7021 0.0054 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4284 -75.7934 -72.6170 0.8909 0.0021 0.0317

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