GENERAL INFO

Title: 000075095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -894.583026783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7618 -1.8217 -0.0002 1.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1064 -81.6765 -73.1345 2.8053 0.0021 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -894.583029385 Eh
Zero-point correction 0.138598 Eh
Thermal correction to Energy 0.148781 Eh
Thermal correction to Enthalpy 0.149725 Eh
Thermal correction to Gibbs Free Energy 0.102510 Eh
Sum of electronic and zero-point Energies -894.444432 Eh
Sum of electronic and thermal Energies -894.434248 Eh
Sum of electronic and thermal Enthalpies -894.433304 Eh
Sum of electronic and thermal Free Energies -894.480520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9623 1.7236 0.0002 1.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7267 -81.4946 -73.1352 0.5547 -0.0020 -0.0001

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