GENERAL INFO

Title: 000284480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H30N2O4S2
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: -1984.63035903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1715 -2.6952 -0.3149 4.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1494 -188.6760 -176.5873 -14.6444 1.3596 4.8632

JOB |

Energies

Energy Value Units
SCF Done: -1984.63010020 Eh
Zero-point correction 0.473433 Eh
Thermal correction to Energy 0.502351 Eh
Thermal correction to Enthalpy 0.503295 Eh
Thermal correction to Gibbs Free Energy 0.413544 Eh
Sum of electronic and zero-point Energies -1984.156667 Eh
Sum of electronic and thermal Energies -1984.127750 Eh
Sum of electronic and thermal Enthalpies -1984.126805 Eh
Sum of electronic and thermal Free Energies -1984.216556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6988 0.9807 -1.3155 4.9771

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9926 -193.2984 -177.3472 -3.5644 3.5441 6.4200

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