GENERAL INFO

Title: 000045576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 20 N 2 O 4 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: -2055.15944130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 0.3918 0.0177 0.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5686 -208.9742 -190.7162 -2.5687 33.5625 0.8389

JOB |

Energies

Energy Value Units
SCF Done: -2055.15934101 Eh
Zero-point correction 0.376519 Eh
Thermal correction to Energy 0.402593 Eh
Thermal correction to Enthalpy 0.403537 Eh
Thermal correction to Gibbs Free Energy 0.315310 Eh
Sum of electronic and zero-point Energies -2054.782822 Eh
Sum of electronic and thermal Energies -2054.756748 Eh
Sum of electronic and thermal Enthalpies -2054.755804 Eh
Sum of electronic and thermal Free Energies -2054.844031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0098 0.3806 0.0941 0.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8737 -208.4902 -190.8914 -9.7309 32.7433 -2.9222

Report data Creative Commons License
This HTML file Creative Commons License