GENERAL INFO

Title: 000287543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12O2S3
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: -1617.80532898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4967 -0.4455 -0.1922 2.5434

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5832 -95.2928 -94.3414 1.4923 -3.3584 2.6246

JOB |

Energies

Energy Value Units
SCF Done: -1617.80530383 Eh
Zero-point correction 0.182385 Eh
Thermal correction to Energy 0.196476 Eh
Thermal correction to Enthalpy 0.197420 Eh
Thermal correction to Gibbs Free Energy 0.140402 Eh
Sum of electronic and zero-point Energies -1617.622919 Eh
Sum of electronic and thermal Energies -1617.608828 Eh
Sum of electronic and thermal Enthalpies -1617.607884 Eh
Sum of electronic and thermal Free Energies -1617.664902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4928 0.4069 -0.2982 2.5433

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0031 -95.1404 -94.7720 1.6187 3.1064 -2.8217

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