GENERAL INFO

Title: 000025906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 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: -1316.57281006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0872 2.2920 -0.4446 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2562 -135.6344 -135.5495 -4.8693 0.5572 -0.3940

JOB |

Energies

Energy Value Units
SCF Done: -1316.57285257 Eh
Zero-point correction 0.256529 Eh
Thermal correction to Energy 0.274610 Eh
Thermal correction to Enthalpy 0.275554 Eh
Thermal correction to Gibbs Free Energy 0.207606 Eh
Sum of electronic and zero-point Energies -1316.316324 Eh
Sum of electronic and thermal Energies -1316.298243 Eh
Sum of electronic and thermal Enthalpies -1316.297299 Eh
Sum of electronic and thermal Free Energies -1316.365247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1339 -2.3118 0.0487 2.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9020 -134.7710 -135.6881 5.5109 -0.1816 -0.2963

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