GENERAL INFO

Title: 000211735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS2
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: -1390.25394925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0998 2.2870 0.0996 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7341 -117.2725 -104.3680 -8.6832 1.3541 1.0742

JOB |

Energies

Energy Value Units
SCF Done: -1390.25382350 Eh
Zero-point correction 0.223128 Eh
Thermal correction to Energy 0.238724 Eh
Thermal correction to Enthalpy 0.239668 Eh
Thermal correction to Gibbs Free Energy 0.177718 Eh
Sum of electronic and zero-point Energies -1390.030695 Eh
Sum of electronic and thermal Energies -1390.015100 Eh
Sum of electronic and thermal Enthalpies -1390.014156 Eh
Sum of electronic and thermal Free Energies -1390.076106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2669 -2.2645 -0.2259 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0775 -115.1268 -104.2071 8.9624 -1.0757 -0.0498

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