GENERAL INFO

Title: 000125194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 3 S 2
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: -1961.28041697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7984 0.7681 6.9836 9.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2100 -176.3993 -180.5426 2.2242 -24.0285 11.5208

JOB |

Energies

Energy Value Units
SCF Done: -1961.28039730 Eh
Zero-point correction 0.420217 Eh
Thermal correction to Energy 0.447572 Eh
Thermal correction to Enthalpy 0.448516 Eh
Thermal correction to Gibbs Free Energy 0.359157 Eh
Sum of electronic and zero-point Energies -1960.860180 Eh
Sum of electronic and thermal Energies -1960.832825 Eh
Sum of electronic and thermal Enthalpies -1960.831881 Eh
Sum of electronic and thermal Free Energies -1960.921241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5792 -0.4627 -6.2824 9.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9966 -173.4624 -188.7601 -5.6325 20.1849 4.8456

Report data Creative Commons License
This HTML file Creative Commons License