GENERAL INFO

Title: 000088055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -819.418822113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4067 -0.5784 -0.0062 1.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5608 -68.0008 -67.0064 1.9596 -0.3293 -1.2772

JOB |

Energies

Energy Value Units
SCF Done: -819.418809017 Eh
Zero-point correction 0.134059 Eh
Thermal correction to Energy 0.144419 Eh
Thermal correction to Enthalpy 0.145363 Eh
Thermal correction to Gibbs Free Energy 0.095659 Eh
Sum of electronic and zero-point Energies -819.284750 Eh
Sum of electronic and thermal Energies -819.274390 Eh
Sum of electronic and thermal Enthalpies -819.273446 Eh
Sum of electronic and thermal Free Energies -819.323150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3423 -0.7151 0.0133 1.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8392 -67.7648 -66.8744 3.5590 -0.0620 -1.1598

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