GENERAL INFO

Title: 000206972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14N2O4S
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: -1653.43677496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8929 2.2488 -2.4151 5.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8639 -162.2205 -170.5889 14.0395 -1.3079 4.4416

JOB |

Energies

Energy Value Units
SCF Done: -1653.43677696 Eh
Zero-point correction 0.306053 Eh
Thermal correction to Energy 0.330107 Eh
Thermal correction to Enthalpy 0.331051 Eh
Thermal correction to Gibbs Free Energy 0.248575 Eh
Sum of electronic and zero-point Energies -1653.130724 Eh
Sum of electronic and thermal Energies -1653.106670 Eh
Sum of electronic and thermal Enthalpies -1653.105726 Eh
Sum of electronic and thermal Free Energies -1653.188202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1352 -0.1913 2.9016 5.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8844 -161.1107 -173.1390 -10.2348 8.3172 -2.8263

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