GENERAL INFO

Title: 000268017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13NO2S2
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: -1275.10449024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2498 -0.8420 -0.0891 0.8828

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3016 -89.8176 -89.6602 3.1298 8.8694 6.5728

JOB |

Energies

Energy Value Units
SCF Done: -1275.10450438 Eh
Zero-point correction 0.198600 Eh
Thermal correction to Energy 0.212619 Eh
Thermal correction to Enthalpy 0.213564 Eh
Thermal correction to Gibbs Free Energy 0.155359 Eh
Sum of electronic and zero-point Energies -1274.905904 Eh
Sum of electronic and thermal Energies -1274.891885 Eh
Sum of electronic and thermal Enthalpies -1274.890941 Eh
Sum of electronic and thermal Free Energies -1274.949146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 -0.7922 0.2972 0.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1284 -92.9091 -86.4057 -0.4972 9.2408 -5.7992

Report data Creative Commons License
This HTML file Creative Commons License