GENERAL INFO

Title: 000012010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6738
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: -1180.53201722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6379 4.6581 0.7429 4.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4135 -75.2864 -80.3868 -3.4546 -3.4170 -0.8681

JOB |

Energies

Energy Value Units
SCF Done: -1180.53200038 Eh
Zero-point correction 0.151767 Eh
Thermal correction to Energy 0.164389 Eh
Thermal correction to Enthalpy 0.165333 Eh
Thermal correction to Gibbs Free Energy 0.110810 Eh
Sum of electronic and zero-point Energies -1180.380233 Eh
Sum of electronic and thermal Energies -1180.367612 Eh
Sum of electronic and thermal Enthalpies -1180.366667 Eh
Sum of electronic and thermal Free Energies -1180.421190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5839 -4.3928 -1.7674 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3635 -77.1019 -78.0053 -4.5433 1.1112 3.1014

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