GENERAL INFO

Title: 000280718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12S6
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: -2699.50846907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3959 0.0000 0.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2884 -113.2525 -138.3038 -0.0001 3.6458 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -2699.50846486 Eh
Zero-point correction 0.186147 Eh
Thermal correction to Energy 0.201894 Eh
Thermal correction to Enthalpy 0.202838 Eh
Thermal correction to Gibbs Free Energy 0.142907 Eh
Sum of electronic and zero-point Energies -2699.322318 Eh
Sum of electronic and thermal Energies -2699.306571 Eh
Sum of electronic and thermal Enthalpies -2699.305627 Eh
Sum of electronic and thermal Free Energies -2699.365558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.3959 0.0000 0.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4270 -113.2961 -138.1649 0.0000 4.1422 0.0000

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