GENERAL INFO

Title: 000184142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 N 3 O 3 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: -1751.27456785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2990 0.8453 -0.8067 5.4263

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.3114 -163.1776 -189.6696 -15.8449 12.7458 -12.3572

JOB |

Energies

Energy Value Units
SCF Done: -1751.27460367 Eh
Zero-point correction 0.401112 Eh
Thermal correction to Energy 0.429850 Eh
Thermal correction to Enthalpy 0.430794 Eh
Thermal correction to Gibbs Free Energy 0.338607 Eh
Sum of electronic and zero-point Energies -1750.873491 Eh
Sum of electronic and thermal Energies -1750.844754 Eh
Sum of electronic and thermal Enthalpies -1750.843810 Eh
Sum of electronic and thermal Free Energies -1750.935996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3812 -0.1413 0.6830 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-253.8682 -154.9845 -194.7584 1.2557 -8.5131 -4.1331

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