GENERAL INFO

Title: 000280720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14S4
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: -1904.74005976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0948 0.0002 0.0948

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1697 -113.5283 -102.0378 -0.0005 -5.5741 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -1904.74007521 Eh
Zero-point correction 0.204559 Eh
Thermal correction to Energy 0.218631 Eh
Thermal correction to Enthalpy 0.219576 Eh
Thermal correction to Gibbs Free Energy 0.164264 Eh
Sum of electronic and zero-point Energies -1904.535516 Eh
Sum of electronic and thermal Energies -1904.521444 Eh
Sum of electronic and thermal Enthalpies -1904.520500 Eh
Sum of electronic and thermal Free Energies -1904.575811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0946 -0.0002 0.0946

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5813 -113.5263 -101.6263 -0.0001 -6.2832 -0.0001

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