GENERAL INFO

Title: 000091225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 4 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: -2502.73437586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9883 15.3149 2.6836 18.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-291.0755 -196.3734 -239.0444 16.4195 -4.8455 -15.9416

JOB |

Energies

Energy Value Units
SCF Done: -2502.73437300 Eh
Zero-point correction 0.397603 Eh
Thermal correction to Energy 0.434790 Eh
Thermal correction to Enthalpy 0.435735 Eh
Thermal correction to Gibbs Free Energy 0.323070 Eh
Sum of electronic and zero-point Energies -2502.336770 Eh
Sum of electronic and thermal Energies -2502.299583 Eh
Sum of electronic and thermal Enthalpies -2502.298639 Eh
Sum of electronic and thermal Free Energies -2502.411303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2101 15.2441 2.2100 18.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-290.6029 -189.3350 -238.2560 20.2162 -5.1744 -16.8435

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