GENERAL INFO

Title: 000266485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H22N2O6S
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: -1846.40648844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6168 -3.4227 -0.0330 4.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9910 -180.9417 -213.9492 4.0550 3.8100 10.2828

JOB |

Energies

Energy Value Units
SCF Done: -1846.40645340 Eh
Zero-point correction 0.401491 Eh
Thermal correction to Energy 0.430654 Eh
Thermal correction to Enthalpy 0.431598 Eh
Thermal correction to Gibbs Free Energy 0.339834 Eh
Sum of electronic and zero-point Energies -1846.004962 Eh
Sum of electronic and thermal Energies -1845.975799 Eh
Sum of electronic and thermal Enthalpies -1845.974855 Eh
Sum of electronic and thermal Free Energies -1846.066620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6076 3.4129 -0.3720 4.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0956 -184.4670 -209.8530 2.2129 -7.5689 -14.5938

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