GENERAL INFO

Title: 000282654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8O3S
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: -1084.85656630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3236 0.7674 4.9256 5.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6621 -89.0502 -105.7728 -2.4747 4.1635 -2.5165

JOB |

Energies

Energy Value Units
SCF Done: -1084.85654183 Eh
Zero-point correction 0.167305 Eh
Thermal correction to Energy 0.181171 Eh
Thermal correction to Enthalpy 0.182116 Eh
Thermal correction to Gibbs Free Energy 0.124459 Eh
Sum of electronic and zero-point Energies -1084.689237 Eh
Sum of electronic and thermal Energies -1084.675370 Eh
Sum of electronic and thermal Enthalpies -1084.674426 Eh
Sum of electronic and thermal Free Energies -1084.732083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6965 1.0115 4.7652 5.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3471 -89.4796 -104.5213 -3.7114 -3.5529 -3.2237

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