GENERAL INFO

Title: 000057028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 2 S 1
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: -1512.78498283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4124 0.8085 3.1285 9.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.7529 -163.9133 -163.4430 3.5237 -0.0800 -1.3646

JOB |

Energies

Energy Value Units
SCF Done: -1512.78496912 Eh
Zero-point correction 0.480529 Eh
Thermal correction to Energy 0.506150 Eh
Thermal correction to Enthalpy 0.507094 Eh
Thermal correction to Gibbs Free Energy 0.426963 Eh
Sum of electronic and zero-point Energies -1512.304440 Eh
Sum of electronic and thermal Energies -1512.278819 Eh
Sum of electronic and thermal Enthalpies -1512.277875 Eh
Sum of electronic and thermal Free Energies -1512.358006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3451 1.2005 3.1827 9.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.7034 -164.0886 -163.3410 3.9404 0.8614 -1.1416

Report data Creative Commons License
This HTML file Creative Commons License