GENERAL INFO

Title: 000211660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O2S4
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: -2624.68029364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5449 -5.8844 -3.7044 6.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9415 -199.2887 -203.0723 -9.9428 20.6364 -2.9489

JOB |

Energies

Energy Value Units
SCF Done: -2624.68029910 Eh
Zero-point correction 0.361698 Eh
Thermal correction to Energy 0.387689 Eh
Thermal correction to Enthalpy 0.388633 Eh
Thermal correction to Gibbs Free Energy 0.303581 Eh
Sum of electronic and zero-point Energies -2624.318601 Eh
Sum of electronic and thermal Energies -2624.292610 Eh
Sum of electronic and thermal Enthalpies -2624.291666 Eh
Sum of electronic and thermal Free Energies -2624.376718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6037 2.6558 -6.2471 6.9750

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4673 -205.7598 -200.7585 -19.3063 -0.4205 -1.7570

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