GENERAL INFO

Title: 000293074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O5S
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: -1732.10230482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4852 1.7984 -1.8234 8.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1627 -174.5586 -163.8251 6.4084 15.2850 -22.6653

JOB |

Energies

Energy Value Units
SCF Done: -1732.10232967 Eh
Zero-point correction 0.373803 Eh
Thermal correction to Energy 0.402402 Eh
Thermal correction to Enthalpy 0.403346 Eh
Thermal correction to Gibbs Free Energy 0.310639 Eh
Sum of electronic and zero-point Energies -1731.728526 Eh
Sum of electronic and thermal Energies -1731.699928 Eh
Sum of electronic and thermal Enthalpies -1731.698984 Eh
Sum of electronic and thermal Free Energies -1731.791691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7609 0.3524 -1.2946 8.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.1044 -174.0468 -166.0815 -1.5131 21.1173 -19.6420

Report data Creative Commons License
This HTML file Creative Commons License