GENERAL INFO

Title: 000054195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 N 5 O 8 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: -2516.23193601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3020 6.2893 -0.4769 8.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.8196 -238.7253 -233.1453 44.6120 17.0697 4.0716

JOB |

Energies

Energy Value Units
SCF Done: -2516.23195084 Eh
Zero-point correction 0.340121 Eh
Thermal correction to Energy 0.375094 Eh
Thermal correction to Enthalpy 0.376038 Eh
Thermal correction to Gibbs Free Energy 0.267720 Eh
Sum of electronic and zero-point Energies -2515.891830 Eh
Sum of electronic and thermal Energies -2515.856857 Eh
Sum of electronic and thermal Enthalpies -2515.855913 Eh
Sum of electronic and thermal Free Energies -2515.964231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0922 6.4840 0.5799 8.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.9934 -231.9519 -233.5675 -45.4003 17.0343 -3.9193

Report data Creative Commons License
This HTML file Creative Commons License