GENERAL INFO

Title: 000065759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1696.27297005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7756 3.3184 -3.5682 5.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9775 -175.8144 -170.0050 23.4693 -2.9061 12.1445

JOB |

Energies

Energy Value Units
SCF Done: -1696.27291399 Eh
Zero-point correction 0.400364 Eh
Thermal correction to Energy 0.428431 Eh
Thermal correction to Enthalpy 0.429376 Eh
Thermal correction to Gibbs Free Energy 0.335237 Eh
Sum of electronic and zero-point Energies -1695.872550 Eh
Sum of electronic and thermal Energies -1695.844483 Eh
Sum of electronic and thermal Enthalpies -1695.843538 Eh
Sum of electronic and thermal Free Energies -1695.937677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0707 -1.3044 4.5722 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5762 -162.7178 -179.5803 -18.5039 12.3098 7.5474

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