GENERAL INFO

Title: 000242803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2S2
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: -1259.08153074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0044 0.0068 -1.5005 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2293 -85.7457 -94.0346 7.2375 0.0466 0.0123

JOB |

Energies

Energy Value Units
SCF Done: -1259.08152427 Eh
Zero-point correction 0.205744 Eh
Thermal correction to Energy 0.222076 Eh
Thermal correction to Enthalpy 0.223021 Eh
Thermal correction to Gibbs Free Energy 0.155714 Eh
Sum of electronic and zero-point Energies -1258.875780 Eh
Sum of electronic and thermal Energies -1258.859448 Eh
Sum of electronic and thermal Enthalpies -1258.858504 Eh
Sum of electronic and thermal Free Energies -1258.925811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0088 -1.5004 0.0136 1.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8324 -94.3224 -86.1440 -0.1514 -6.7561 0.0677

Report data Creative Commons License
This HTML file Creative Commons License