GENERAL INFO

Title: 000283340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28N2O4S2
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: -1983.42442354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5063 0.2529 6.3161 10.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9891 -167.5395 -188.0083 10.3938 -27.4185 8.1880

JOB |

Energies

Energy Value Units
SCF Done: -1983.42430753 Eh
Zero-point correction 0.445520 Eh
Thermal correction to Energy 0.476442 Eh
Thermal correction to Enthalpy 0.477386 Eh
Thermal correction to Gibbs Free Energy 0.376778 Eh
Sum of electronic and zero-point Energies -1982.978787 Eh
Sum of electronic and thermal Energies -1982.947865 Eh
Sum of electronic and thermal Enthalpies -1982.946921 Eh
Sum of electronic and thermal Free Energies -1983.047530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0720 2.7137 6.3105 10.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7878 -164.4083 -192.8568 1.8558 -26.9217 -0.8792

Report data Creative Commons License
This HTML file Creative Commons License