GENERAL INFO

Title: 000157613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95013
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: -1751.26062378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5193 0.4325 0.4893 4.5662

Quadrupole moment

XX YY ZZ XY XZ YZ
-257.4879 -163.3775 -185.5785 11.9481 6.0049 16.3458

JOB |

Energies

Energy Value Units
SCF Done: -1751.26058873 Eh
Zero-point correction 0.400705 Eh
Thermal correction to Energy 0.429426 Eh
Thermal correction to Enthalpy 0.430370 Eh
Thermal correction to Gibbs Free Energy 0.338580 Eh
Sum of electronic and zero-point Energies -1750.859883 Eh
Sum of electronic and thermal Energies -1750.831163 Eh
Sum of electronic and thermal Enthalpies -1750.830218 Eh
Sum of electronic and thermal Free Energies -1750.922008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4603 0.6383 0.7421 4.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-252.9725 -156.0734 -193.8047 -13.6931 -5.6646 -7.7408

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