GENERAL INFO

Title: 000025905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17292
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: -1316.56843786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0845 -0.6115 -0.1708 2.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7421 -144.5594 -135.5878 18.3008 4.9102 0.4048

JOB |

Energies

Energy Value Units
SCF Done: -1316.56836806 Eh
Zero-point correction 0.256426 Eh
Thermal correction to Energy 0.274396 Eh
Thermal correction to Enthalpy 0.275340 Eh
Thermal correction to Gibbs Free Energy 0.208134 Eh
Sum of electronic and zero-point Energies -1316.311942 Eh
Sum of electronic and thermal Energies -1316.293972 Eh
Sum of electronic and thermal Enthalpies -1316.293028 Eh
Sum of electronic and thermal Free Energies -1316.360234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0885 0.6199 0.0499 2.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7195 -144.3333 -136.0178 18.8485 -0.1923 0.0031

Report data Creative Commons License
This HTML file Creative Commons License