GENERAL INFO

Title: 000184437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 10 O 2 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: -1201.20472306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7710 -6.1135 -0.0006 6.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1366 -134.8106 -118.5702 -10.9143 -0.0068 0.0182

JOB |

Energies

Energy Value Units
SCF Done: -1201.20472678 Eh
Zero-point correction 0.216666 Eh
Thermal correction to Energy 0.231128 Eh
Thermal correction to Enthalpy 0.232072 Eh
Thermal correction to Gibbs Free Energy 0.174535 Eh
Sum of electronic and zero-point Energies -1200.988060 Eh
Sum of electronic and thermal Energies -1200.973599 Eh
Sum of electronic and thermal Enthalpies -1200.972655 Eh
Sum of electronic and thermal Free Energies -1201.030192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8062 -6.0973 0.0026 6.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4928 -133.0716 -118.5702 -10.9973 0.0001 0.0271

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