GENERAL INFO

Title: 000153064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 6 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: -2017.54084508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0256 -1.0425 1.1997 1.8915

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3534 -150.4898 -181.0633 -2.1578 6.0404 -2.0629

JOB |

Energies

Energy Value Units
SCF Done: -2017.54081834 Eh
Zero-point correction 0.316406 Eh
Thermal correction to Energy 0.342793 Eh
Thermal correction to Enthalpy 0.343737 Eh
Thermal correction to Gibbs Free Energy 0.256122 Eh
Sum of electronic and zero-point Energies -2017.224412 Eh
Sum of electronic and thermal Energies -2017.198025 Eh
Sum of electronic and thermal Enthalpies -2017.197081 Eh
Sum of electronic and thermal Free Energies -2017.284697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3410 0.6075 1.1881 1.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3363 -154.5306 -180.5901 -6.9114 -6.0403 -2.0358

Report data Creative Commons License
This HTML file Creative Commons License