GENERAL INFO

Title: 000270156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H32N2O4S
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: -1588.01949404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8709 2.4067 -4.6850 7.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8544 -174.6713 -171.2130 18.9681 -14.0101 3.9984

JOB |

Energies

Energy Value Units
SCF Done: -1588.01946450 Eh
Zero-point correction 0.495187 Eh
Thermal correction to Energy 0.525054 Eh
Thermal correction to Enthalpy 0.525999 Eh
Thermal correction to Gibbs Free Energy 0.431942 Eh
Sum of electronic and zero-point Energies -1587.524277 Eh
Sum of electronic and thermal Energies -1587.494410 Eh
Sum of electronic and thermal Enthalpies -1587.493466 Eh
Sum of electronic and thermal Free Energies -1587.587522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6567 2.0246 -5.1099 7.8872

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0318 -173.3716 -174.5023 18.1340 -13.9535 5.0974

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