GENERAL INFO

Title: 000076562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2 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: -858.533150516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0948 -0.0006 4.9815 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0550 -74.3063 -77.9367 -0.0023 14.0953 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -858.533153095 Eh
Zero-point correction 0.160367 Eh
Thermal correction to Energy 0.172170 Eh
Thermal correction to Enthalpy 0.173114 Eh
Thermal correction to Gibbs Free Energy 0.121051 Eh
Sum of electronic and zero-point Energies -858.372786 Eh
Sum of electronic and thermal Energies -858.360983 Eh
Sum of electronic and thermal Enthalpies -858.360039 Eh
Sum of electronic and thermal Free Energies -858.412102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1209 -0.0002 4.9810 4.9824

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1159 -74.3063 -77.5011 -0.0007 12.4083 -0.0001

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