GENERAL INFO

Title: 000137966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 3 S 1
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: -933.658650348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4521 1.2917 -4.3408 7.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1760 -78.7653 -80.2914 -7.3961 -14.9886 -0.5304

JOB |

Energies

Energy Value Units
SCF Done: -933.658653750 Eh
Zero-point correction 0.164344 Eh
Thermal correction to Energy 0.177175 Eh
Thermal correction to Enthalpy 0.178119 Eh
Thermal correction to Gibbs Free Energy 0.124882 Eh
Sum of electronic and zero-point Energies -933.494310 Eh
Sum of electronic and thermal Energies -933.481479 Eh
Sum of electronic and thermal Enthalpies -933.480535 Eh
Sum of electronic and thermal Free Energies -933.533771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4204 -1.1850 4.4103 7.0877

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8710 -79.1036 -80.7633 7.5054 13.8639 -0.5860

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