GENERAL INFO

Title: 000062849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 O 3 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: -1179.44236546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6122 0.6093 -2.3530 2.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1727 -77.5776 -71.7954 11.6297 -15.9564 0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1179.44233440 Eh
Zero-point correction 0.141703 Eh
Thermal correction to Energy 0.154450 Eh
Thermal correction to Enthalpy 0.155394 Eh
Thermal correction to Gibbs Free Energy 0.101887 Eh
Sum of electronic and zero-point Energies -1179.300632 Eh
Sum of electronic and thermal Energies -1179.287885 Eh
Sum of electronic and thermal Enthalpies -1179.286941 Eh
Sum of electronic and thermal Free Energies -1179.340447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8141 0.2523 2.2705 2.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6391 -76.6601 -67.9572 -6.1647 18.2394 1.7485

Report data Creative Commons License
This HTML file Creative Commons License