GENERAL INFO

Title: 000069914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1049.92902610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4001 3.6636 0.0046 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6861 -115.0476 -102.2744 -9.0506 -0.0190 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -1049.92902473 Eh
Zero-point correction 0.200615 Eh
Thermal correction to Energy 0.213215 Eh
Thermal correction to Enthalpy 0.214159 Eh
Thermal correction to Gibbs Free Energy 0.160813 Eh
Sum of electronic and zero-point Energies -1049.728410 Eh
Sum of electronic and thermal Energies -1049.715810 Eh
Sum of electronic and thermal Enthalpies -1049.714866 Eh
Sum of electronic and thermal Free Energies -1049.768212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4116 -3.6592 -0.0045 3.9220

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7077 -115.6163 -102.2746 -9.2328 -0.0055 -0.0499

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