GENERAL INFO

Title: 000292860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2S2
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: -1503.42694461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9376 -3.3320 0.4797 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8811 -135.0607 -112.8836 6.1314 -0.5352 -1.4429

JOB |

Energies

Energy Value Units
SCF Done: -1503.42694584 Eh
Zero-point correction 0.230717 Eh
Thermal correction to Energy 0.249031 Eh
Thermal correction to Enthalpy 0.249975 Eh
Thermal correction to Gibbs Free Energy 0.180990 Eh
Sum of electronic and zero-point Energies -1503.196228 Eh
Sum of electronic and thermal Energies -1503.177915 Eh
Sum of electronic and thermal Enthalpies -1503.176971 Eh
Sum of electronic and thermal Free Energies -1503.245956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0315 -3.2541 0.0504 5.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8479 -133.1463 -113.5346 5.1099 0.7228 -3.6899

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