GENERAL INFO

Title: 000123186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 S 3
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: -1311.69711182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 3.8223 0.8835 3.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7822 -58.0494 -60.1387 -0.0030 0.0004 -0.3190

JOB |

Energies

Energy Value Units
SCF Done: -1311.69709412 Eh
Zero-point correction 0.086861 Eh
Thermal correction to Energy 0.093931 Eh
Thermal correction to Enthalpy 0.094876 Eh
Thermal correction to Gibbs Free Energy 0.055042 Eh
Sum of electronic and zero-point Energies -1311.610233 Eh
Sum of electronic and thermal Energies -1311.603163 Eh
Sum of electronic and thermal Enthalpies -1311.602219 Eh
Sum of electronic and thermal Free Energies -1311.642052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.7825 1.0407 3.9231

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7825 -55.3805 -60.0562 0.0003 -0.0001 0.3236

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