GENERAL INFO

Title: 000091396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 3 S 2
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: -1789.68656667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2091 0.5293 -5.5835 5.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0611 -142.7306 -173.4651 -6.8049 -0.2793 -14.0630

JOB |

Energies

Energy Value Units
SCF Done: -1789.68656441 Eh
Zero-point correction 0.255880 Eh
Thermal correction to Energy 0.276714 Eh
Thermal correction to Enthalpy 0.277659 Eh
Thermal correction to Gibbs Free Energy 0.205413 Eh
Sum of electronic and zero-point Energies -1789.430685 Eh
Sum of electronic and thermal Energies -1789.409850 Eh
Sum of electronic and thermal Enthalpies -1789.408906 Eh
Sum of electronic and thermal Free Energies -1789.481151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1250 0.5391 -5.6001 5.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0012 -142.3602 -173.3837 -6.9728 0.1995 -15.9385

Report data Creative Commons License
This HTML file Creative Commons License