GENERAL INFO

Title: 000276465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O7S
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: -1882.28884060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9337 -0.9098 -4.1002 12.6512

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3062 -193.4646 -182.6489 -43.2458 2.9116 -8.5616

JOB |

Energies

Energy Value Units
SCF Done: -1882.28875638 Eh
Zero-point correction 0.380272 Eh
Thermal correction to Energy 0.410463 Eh
Thermal correction to Enthalpy 0.411407 Eh
Thermal correction to Gibbs Free Energy 0.314600 Eh
Sum of electronic and zero-point Energies -1881.908484 Eh
Sum of electronic and thermal Energies -1881.878293 Eh
Sum of electronic and thermal Enthalpies -1881.877349 Eh
Sum of electronic and thermal Free Energies -1881.974156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9312 -0.7230 4.1483 12.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5778 -169.6897 -194.0452 31.0924 -20.5532 3.4163

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