GENERAL INFO

Title: 000224944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O2S
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: -1159.59994832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0403 4.7409 1.3921 5.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7950 -110.4261 -112.3740 12.9543 4.4773 5.5701

JOB |

Energies

Energy Value Units
SCF Done: -1159.59998293 Eh
Zero-point correction 0.227534 Eh
Thermal correction to Energy 0.243516 Eh
Thermal correction to Enthalpy 0.244460 Eh
Thermal correction to Gibbs Free Energy 0.182765 Eh
Sum of electronic and zero-point Energies -1159.372449 Eh
Sum of electronic and thermal Energies -1159.356467 Eh
Sum of electronic and thermal Enthalpies -1159.355523 Eh
Sum of electronic and thermal Free Energies -1159.417218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6178 5.0647 -1.0728 5.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1037 -107.1093 -113.1314 -13.5796 2.2565 -5.3588

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