GENERAL INFO

Title: 000284096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O2S
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: -965.649833192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2766 -5.3792 0.0000 5.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6166 -76.2103 -85.8666 21.5230 0.0034 0.0038

JOB |

Energies

Energy Value Units
SCF Done: -965.649812907 Eh
Zero-point correction 0.128980 Eh
Thermal correction to Energy 0.140235 Eh
Thermal correction to Enthalpy 0.141179 Eh
Thermal correction to Gibbs Free Energy 0.090929 Eh
Sum of electronic and zero-point Energies -965.520833 Eh
Sum of electronic and thermal Energies -965.509578 Eh
Sum of electronic and thermal Enthalpies -965.508634 Eh
Sum of electronic and thermal Free Energies -965.558884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9392 -5.5096 0.0000 5.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5509 -80.6612 -85.8662 20.0583 0.0037 0.0032

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