GENERAL INFO

Title: 000057272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 O 4 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: -1624.86177143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4744 1.5407 1.2010 4.8823

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3436 -153.9632 -167.9278 -8.4365 -1.1054 -17.8204

JOB |

Energies

Energy Value Units
SCF Done: -1624.86162507 Eh
Zero-point correction 0.474657 Eh
Thermal correction to Energy 0.504888 Eh
Thermal correction to Enthalpy 0.505832 Eh
Thermal correction to Gibbs Free Energy 0.410536 Eh
Sum of electronic and zero-point Energies -1624.386968 Eh
Sum of electronic and thermal Energies -1624.356737 Eh
Sum of electronic and thermal Enthalpies -1624.355793 Eh
Sum of electronic and thermal Free Energies -1624.451089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4551 -0.3404 -1.9687 4.8826

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1788 -143.2792 -178.8842 -2.4508 7.6557 -8.2871

Report data Creative Commons License
This HTML file Creative Commons License