GENERAL INFO

Title: 000265982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O4S
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: -1661.77892436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0574 8.6455 6.0909 10.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1853 -209.3037 -180.9109 -0.4236 0.0254 11.2916

JOB |

Energies

Energy Value Units
SCF Done: -1661.77898509 Eh
Zero-point correction 0.458483 Eh
Thermal correction to Energy 0.489283 Eh
Thermal correction to Enthalpy 0.490228 Eh
Thermal correction to Gibbs Free Energy 0.392544 Eh
Sum of electronic and zero-point Energies -1661.320503 Eh
Sum of electronic and thermal Energies -1661.289702 Eh
Sum of electronic and thermal Enthalpies -1661.288757 Eh
Sum of electronic and thermal Free Energies -1661.386441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0276 -6.9907 7.9362 10.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1758 -211.5302 -179.8781 -0.1862 0.0084 -3.2856

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