GENERAL INFO

Title: 000284487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179897
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: -1409.90612158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2630 5.2507 -4.3126 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8420 -116.7574 -110.9322 0.9077 2.6636 8.1208

JOB |

Energies

Energy Value Units
SCF Done: -1409.90614484 Eh
Zero-point correction 0.206427 Eh
Thermal correction to Energy 0.222846 Eh
Thermal correction to Enthalpy 0.223790 Eh
Thermal correction to Gibbs Free Energy 0.161437 Eh
Sum of electronic and zero-point Energies -1409.699717 Eh
Sum of electronic and thermal Energies -1409.683299 Eh
Sum of electronic and thermal Enthalpies -1409.682355 Eh
Sum of electronic and thermal Free Energies -1409.744708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5390 -5.3706 4.0676 6.9107

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7237 -117.0287 -108.9965 -3.7089 -2.3242 7.2517

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