GENERAL INFO

Title: 000150130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100136
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: -934.589692680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7138 1.6159 0.0002 2.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1859 -77.2893 -94.7881 -5.2302 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -934.589678361 Eh
Zero-point correction 0.162078 Eh
Thermal correction to Energy 0.172632 Eh
Thermal correction to Enthalpy 0.173576 Eh
Thermal correction to Gibbs Free Energy 0.126021 Eh
Sum of electronic and zero-point Energies -934.427601 Eh
Sum of electronic and thermal Energies -934.417046 Eh
Sum of electronic and thermal Enthalpies -934.416102 Eh
Sum of electronic and thermal Free Energies -934.463658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7560 1.5702 0.0002 2.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9077 -77.0746 -94.7881 -5.2833 -0.0001 0.0007

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