GENERAL INFO

Title: 000189723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116871
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: -1582.11379567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2703 2.5295 -2.9097 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3352 -167.1392 -153.1857 -6.5052 -2.2765 4.8015

JOB |

Energies

Energy Value Units
SCF Done: -1582.11376441 Eh
Zero-point correction 0.382470 Eh
Thermal correction to Energy 0.409606 Eh
Thermal correction to Enthalpy 0.410550 Eh
Thermal correction to Gibbs Free Energy 0.322322 Eh
Sum of electronic and zero-point Energies -1581.731295 Eh
Sum of electronic and thermal Energies -1581.704158 Eh
Sum of electronic and thermal Enthalpies -1581.703214 Eh
Sum of electronic and thermal Free Energies -1581.791443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9794 1.4285 -2.2004 6.5296

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6340 -165.7536 -154.9864 6.7573 2.6550 -7.3816

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