GENERAL INFO

Title: 000286191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O4S3
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: -2376.78326690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0261 -6.4257 8.1412 10.3715

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9527 -213.6597 -199.0501 0.1226 0.0144 -15.1070

JOB |

Energies

Energy Value Units
SCF Done: -2376.78334791 Eh
Zero-point correction 0.360627 Eh
Thermal correction to Energy 0.391733 Eh
Thermal correction to Enthalpy 0.392677 Eh
Thermal correction to Gibbs Free Energy 0.291143 Eh
Sum of electronic and zero-point Energies -2376.422721 Eh
Sum of electronic and thermal Energies -2376.391615 Eh
Sum of electronic and thermal Enthalpies -2376.390671 Eh
Sum of electronic and thermal Free Energies -2376.492205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -6.9403 -7.7070 10.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9470 -199.9014 -210.6776 -0.0148 0.0574 18.1156

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