GENERAL INFO

Title: 000177053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 1 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: -896.489374299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9949 -0.0094 0.1656 4.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5489 -77.9629 -80.1735 -0.0239 -1.5109 -0.0135

JOB |

Energies

Energy Value Units
SCF Done: -896.489372152 Eh
Zero-point correction 0.153537 Eh
Thermal correction to Energy 0.163778 Eh
Thermal correction to Enthalpy 0.164722 Eh
Thermal correction to Gibbs Free Energy 0.116703 Eh
Sum of electronic and zero-point Energies -896.335835 Eh
Sum of electronic and thermal Energies -896.325595 Eh
Sum of electronic and thermal Enthalpies -896.324650 Eh
Sum of electronic and thermal Free Energies -896.372669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9968 0.0906 -0.0029 4.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9948 -80.1969 -77.9687 2.3506 0.1121 -0.1138

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