GENERAL INFO

Title: 000183792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 6 S 1
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: -1502.81166326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8126 4.5517 -0.7949 5.9904

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -136.6198 -154.0286 18.5911 -1.5158 -14.1966

JOB |

Energies

Energy Value Units
SCF Done: -1502.81168249 Eh
Zero-point correction 0.331043 Eh
Thermal correction to Energy 0.356107 Eh
Thermal correction to Enthalpy 0.357051 Eh
Thermal correction to Gibbs Free Energy 0.273176 Eh
Sum of electronic and zero-point Energies -1502.480640 Eh
Sum of electronic and thermal Energies -1502.455576 Eh
Sum of electronic and thermal Enthalpies -1502.454632 Eh
Sum of electronic and thermal Free Energies -1502.538506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7877 1.3780 0.7077 5.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7814 -156.4843 -156.7156 5.0855 14.7733 -5.0590

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