GENERAL INFO

Title: 000025934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 3 O 4 S 2
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: -2038.67969922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4349 11.6425 0.9778 11.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5904 -210.5980 -189.4770 -0.2087 -30.6282 -5.1660

JOB |

Energies

Energy Value Units
SCF Done: -2038.67959060 Eh
Zero-point correction 0.461760 Eh
Thermal correction to Energy 0.493474 Eh
Thermal correction to Enthalpy 0.494418 Eh
Thermal correction to Gibbs Free Energy 0.391391 Eh
Sum of electronic and zero-point Energies -2038.217830 Eh
Sum of electronic and thermal Energies -2038.186117 Eh
Sum of electronic and thermal Enthalpies -2038.185172 Eh
Sum of electronic and thermal Free Energies -2038.288200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4301 -9.5301 -6.7589 11.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1353 -205.4482 -192.9951 -20.1916 24.2862 -9.5111

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