GENERAL INFO

Title: 000129724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 8 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: -2015.42023014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0763 -1.5398 -1.3278 3.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6297 -156.5028 -216.6440 7.0577 17.3519 10.7250

JOB |

Energies

Energy Value Units
SCF Done: -2015.42022021 Eh
Zero-point correction 0.448855 Eh
Thermal correction to Energy 0.484125 Eh
Thermal correction to Enthalpy 0.485069 Eh
Thermal correction to Gibbs Free Energy 0.373179 Eh
Sum of electronic and zero-point Energies -2014.971365 Eh
Sum of electronic and thermal Energies -2014.936096 Eh
Sum of electronic and thermal Enthalpies -2014.935151 Eh
Sum of electronic and thermal Free Energies -2015.047042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1102 -1.0932 -1.6538 3.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.6412 -156.0211 -219.6440 -0.3414 15.5842 13.6151

Report data Creative Commons License
This HTML file Creative Commons License