GENERAL INFO

Title: 000224679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130786
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: -1159.60200850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3198 4.6065 1.3338 5.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2869 -108.5699 -113.0356 15.6799 5.4079 5.8730

JOB |

Energies

Energy Value Units
SCF Done: -1159.60197311 Eh
Zero-point correction 0.227359 Eh
Thermal correction to Energy 0.243355 Eh
Thermal correction to Enthalpy 0.244299 Eh
Thermal correction to Gibbs Free Energy 0.182318 Eh
Sum of electronic and zero-point Energies -1159.374614 Eh
Sum of electronic and thermal Energies -1159.358618 Eh
Sum of electronic and thermal Enthalpies -1159.357674 Eh
Sum of electronic and thermal Free Energies -1159.419655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0333 4.9371 -0.6635 5.8323

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7089 -104.9046 -114.6487 -15.8837 1.9907 -4.7151

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