GENERAL INFO

Title: 000288491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O2S2
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: -1410.06714095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5478 0.7014 -0.6307 1.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7673 -102.5020 -105.0517 -1.1167 -1.7611 0.7675

JOB |

Energies

Energy Value Units
SCF Done: -1410.06707693 Eh
Zero-point correction 0.208042 Eh
Thermal correction to Energy 0.223696 Eh
Thermal correction to Enthalpy 0.224641 Eh
Thermal correction to Gibbs Free Energy 0.164310 Eh
Sum of electronic and zero-point Energies -1409.859035 Eh
Sum of electronic and thermal Energies -1409.843381 Eh
Sum of electronic and thermal Enthalpies -1409.842436 Eh
Sum of electronic and thermal Free Energies -1409.902767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6482 -0.4598 -0.5993 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7418 -102.3522 -105.0076 -0.3949 1.7297 -1.1189

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