GENERAL INFO

Title: 000253833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6O2S2
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: -1216.19180479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 1.2101 -1.5752 3.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0615 -73.1677 -81.2392 -2.0942 9.5614 -1.9500

JOB |

Energies

Energy Value Units
SCF Done: -1216.19179076 Eh
Zero-point correction 0.113418 Eh
Thermal correction to Energy 0.124268 Eh
Thermal correction to Enthalpy 0.125212 Eh
Thermal correction to Gibbs Free Energy 0.073614 Eh
Sum of electronic and zero-point Energies -1216.078373 Eh
Sum of electronic and thermal Energies -1216.067523 Eh
Sum of electronic and thermal Enthalpies -1216.066579 Eh
Sum of electronic and thermal Free Energies -1216.118177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6976 0.8738 -0.9979 3.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7162 -70.7090 -80.4319 -1.9164 8.5673 -2.3275

Report data Creative Commons License
This HTML file Creative Commons License