GENERAL INFO

Title: 000255420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2S3
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: -1812.86192396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2922 -2.9979 2.9608 4.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6673 -134.4641 -131.7235 -7.0193 18.6769 4.8031

JOB |

Energies

Energy Value Units
SCF Done: -1812.86200796 Eh
Zero-point correction 0.299326 Eh
Thermal correction to Energy 0.320170 Eh
Thermal correction to Enthalpy 0.321114 Eh
Thermal correction to Gibbs Free Energy 0.246608 Eh
Sum of electronic and zero-point Energies -1812.562682 Eh
Sum of electronic and thermal Energies -1812.541838 Eh
Sum of electronic and thermal Enthalpies -1812.540894 Eh
Sum of electronic and thermal Free Energies -1812.615400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0408 -2.5690 -0.2783 4.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0344 -118.3615 -132.0778 -11.0653 5.8215 2.2507

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