GENERAL INFO

Title: 000154873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -934.587629876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8591 0.5689 0.0000 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8183 -75.6363 -94.7317 -2.5550 0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -934.587624941 Eh
Zero-point correction 0.161695 Eh
Thermal correction to Energy 0.172486 Eh
Thermal correction to Enthalpy 0.173430 Eh
Thermal correction to Gibbs Free Energy 0.125268 Eh
Sum of electronic and zero-point Energies -934.425930 Eh
Sum of electronic and thermal Energies -934.415139 Eh
Sum of electronic and thermal Enthalpies -934.414195 Eh
Sum of electronic and thermal Free Energies -934.462357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8734 0.5200 0.0000 1.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7997 -75.3062 -94.7317 -2.0083 0.0002 0.0008

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