GENERAL INFO

Title: 000004369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1638.93106898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6033 3.5100 1.8029 8.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8673 -179.2156 -174.4710 -0.6812 6.5441 -7.2899

JOB |

Energies

Energy Value Units
SCF Done: -1638.93105217 Eh
Zero-point correction 0.368237 Eh
Thermal correction to Energy 0.394557 Eh
Thermal correction to Enthalpy 0.395501 Eh
Thermal correction to Gibbs Free Energy 0.307855 Eh
Sum of electronic and zero-point Energies -1638.562815 Eh
Sum of electronic and thermal Energies -1638.536495 Eh
Sum of electronic and thermal Enthalpies -1638.535551 Eh
Sum of electronic and thermal Free Energies -1638.623197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5083 3.6683 -1.8830 8.5660

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9322 -179.4521 -174.5394 1.7677 5.9352 7.3881

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