GENERAL INFO

Title: 000239017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O4S
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: -1504.77337912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2027 5.8796 -8.3339 10.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1857 -181.5972 -151.9665 -15.1015 6.2387 -4.4936

JOB |

Energies

Energy Value Units
SCF Done: -1504.77337000 Eh
Zero-point correction 0.348560 Eh
Thermal correction to Energy 0.374042 Eh
Thermal correction to Enthalpy 0.374986 Eh
Thermal correction to Gibbs Free Energy 0.289091 Eh
Sum of electronic and zero-point Energies -1504.424810 Eh
Sum of electronic and thermal Energies -1504.399328 Eh
Sum of electronic and thermal Enthalpies -1504.398384 Eh
Sum of electronic and thermal Free Energies -1504.484279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2543 5.7361 -8.4258 10.2699

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5201 -180.4943 -152.0188 -15.6337 6.9034 -4.7696

Report data Creative Commons License
This HTML file Creative Commons License