GENERAL INFO

Title: 000110807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 O 2 S 2
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: -1063.99906217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4088 0.3786 1.5352 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7259 -62.0869 -56.1843 -4.5140 -0.6356 1.7818

JOB |

Energies

Energy Value Units
SCF Done: -1063.99907276 Eh
Zero-point correction 0.085807 Eh
Thermal correction to Energy 0.094515 Eh
Thermal correction to Enthalpy 0.095459 Eh
Thermal correction to Gibbs Free Energy 0.051492 Eh
Sum of electronic and zero-point Energies -1063.913266 Eh
Sum of electronic and thermal Energies -1063.904558 Eh
Sum of electronic and thermal Enthalpies -1063.903614 Eh
Sum of electronic and thermal Free Energies -1063.947581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1342 -1.0106 1.4756 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8650 -56.5654 -56.0444 -6.2887 0.6317 -1.8481

Report data Creative Commons License
This HTML file Creative Commons License