GENERAL INFO

Title: 000174958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 2 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: -2279.25051717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8493 3.3586 2.4074 7.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.1013 -203.5140 -204.1796 -16.8374 -2.0698 -4.5029

JOB |

Energies

Energy Value Units
SCF Done: -2279.25039387 Eh
Zero-point correction 0.376015 Eh
Thermal correction to Energy 0.406726 Eh
Thermal correction to Enthalpy 0.407670 Eh
Thermal correction to Gibbs Free Energy 0.312866 Eh
Sum of electronic and zero-point Energies -2278.874379 Eh
Sum of electronic and thermal Energies -2278.843668 Eh
Sum of electronic and thermal Enthalpies -2278.842724 Eh
Sum of electronic and thermal Free Energies -2278.937528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2470 -6.2660 1.2202 7.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6313 -217.8769 -203.0926 -3.8486 1.7239 2.1385

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