GENERAL INFO

Title: 000292182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO2S
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: -1065.01154018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4761 -0.1079 0.0388 0.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4131 -100.6880 -104.6308 5.7981 0.1096 -0.3187

JOB |

Energies

Energy Value Units
SCF Done: -1065.01155995 Eh
Zero-point correction 0.181118 Eh
Thermal correction to Energy 0.194616 Eh
Thermal correction to Enthalpy 0.195560 Eh
Thermal correction to Gibbs Free Energy 0.139362 Eh
Sum of electronic and zero-point Energies -1064.830442 Eh
Sum of electronic and thermal Energies -1064.816944 Eh
Sum of electronic and thermal Enthalpies -1064.816000 Eh
Sum of electronic and thermal Free Energies -1064.872198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 0.1196 0.0202 0.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5163 -100.8703 -104.6692 5.3227 -0.0383 0.0809

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