GENERAL INFO

Title: 000193213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -1180.55550431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3174 1.7838 0.5002 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0720 -78.2873 -72.0327 -3.9749 -1.5115 1.6431

JOB |

Energies

Energy Value Units
SCF Done: -1180.55546049 Eh
Zero-point correction 0.155856 Eh
Thermal correction to Energy 0.165873 Eh
Thermal correction to Enthalpy 0.166817 Eh
Thermal correction to Gibbs Free Energy 0.120158 Eh
Sum of electronic and zero-point Energies -1180.399604 Eh
Sum of electronic and thermal Energies -1180.389587 Eh
Sum of electronic and thermal Enthalpies -1180.388643 Eh
Sum of electronic and thermal Free Energies -1180.435302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2303 1.5746 1.0009 1.8799

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5703 -79.4866 -71.2930 -3.6653 -1.3507 -0.4257

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