GENERAL INFO

Title: 000293144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O6S2
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: -2186.60672432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0076 2.9165 6.6990 12.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3490 -231.9069 -195.9159 0.6297 7.0850 8.4762

JOB |

Energies

Energy Value Units
SCF Done: -2186.60669253 Eh
Zero-point correction 0.428652 Eh
Thermal correction to Energy 0.460899 Eh
Thermal correction to Enthalpy 0.461843 Eh
Thermal correction to Gibbs Free Energy 0.358932 Eh
Sum of electronic and zero-point Energies -2186.178040 Eh
Sum of electronic and thermal Energies -2186.145794 Eh
Sum of electronic and thermal Enthalpies -2186.144849 Eh
Sum of electronic and thermal Free Energies -2186.247761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2014 -3.5398 -7.5065 12.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5544 -221.8876 -194.9812 -15.2178 0.9222 -9.0732

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