GENERAL INFO

Title: 000270130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N2O6S
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: -1732.35701790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7090 -3.9993 -2.5039 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1248 -172.4438 -179.3512 29.1257 5.0979 -7.0361

JOB |

Energies

Energy Value Units
SCF Done: -1732.35686867 Eh
Zero-point correction 0.392386 Eh
Thermal correction to Energy 0.420079 Eh
Thermal correction to Enthalpy 0.421023 Eh
Thermal correction to Gibbs Free Energy 0.328243 Eh
Sum of electronic and zero-point Energies -1731.964482 Eh
Sum of electronic and thermal Energies -1731.936789 Eh
Sum of electronic and thermal Enthalpies -1731.935845 Eh
Sum of electronic and thermal Free Energies -1732.028625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3260 4.4639 -2.5619 7.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9887 -176.9979 -179.0546 25.8483 -3.2421 7.2943

Report data Creative Commons License
This HTML file Creative Commons License