GENERAL INFO

Title: 000187071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 4 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: -1582.24528575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8770 1.5917 0.6794 2.5531

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9864 -156.3824 -166.3469 6.5211 -0.0540 -8.9512

JOB |

Energies

Energy Value Units
SCF Done: -1582.24513693 Eh
Zero-point correction 0.383163 Eh
Thermal correction to Energy 0.409594 Eh
Thermal correction to Enthalpy 0.410538 Eh
Thermal correction to Gibbs Free Energy 0.319383 Eh
Sum of electronic and zero-point Energies -1581.861974 Eh
Sum of electronic and thermal Energies -1581.835543 Eh
Sum of electronic and thermal Enthalpies -1581.834599 Eh
Sum of electronic and thermal Free Energies -1581.925754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6324 1.5808 -1.1655 2.5538

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7510 -154.8345 -169.4777 -6.7955 0.6549 7.7496

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