GENERAL INFO

Title: 000269909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20N2O7S2
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: -2204.10088591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8737 -7.5078 -5.1214 9.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2895 -177.5023 -196.7873 -1.5920 19.2244 -14.4374

JOB |

Energies

Energy Value Units
SCF Done: -2204.10106054 Eh
Zero-point correction 0.365402 Eh
Thermal correction to Energy 0.398280 Eh
Thermal correction to Enthalpy 0.399224 Eh
Thermal correction to Gibbs Free Energy 0.297264 Eh
Sum of electronic and zero-point Energies -2203.735659 Eh
Sum of electronic and thermal Energies -2203.702781 Eh
Sum of electronic and thermal Enthalpies -2203.701836 Eh
Sum of electronic and thermal Free Energies -2203.803796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9635 5.5971 7.1236 9.5318

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1962 -173.9369 -206.8207 9.1393 -16.2279 -2.6383

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