GENERAL INFO

Title: 000290023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12O3S
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: -935.028878727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5470 1.7649 -1.1009 2.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4430 -87.9893 -79.0240 -3.7178 -1.5720 4.7841

JOB |

Energies

Energy Value Units
SCF Done: -935.028890629 Eh
Zero-point correction 0.188985 Eh
Thermal correction to Energy 0.202142 Eh
Thermal correction to Enthalpy 0.203086 Eh
Thermal correction to Gibbs Free Energy 0.149333 Eh
Sum of electronic and zero-point Energies -934.839905 Eh
Sum of electronic and thermal Energies -934.826749 Eh
Sum of electronic and thermal Enthalpies -934.825804 Eh
Sum of electronic and thermal Free Energies -934.879557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4113 -1.8173 1.1936 2.5921

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2025 -88.7915 -79.2051 2.7325 2.1868 5.3291

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