GENERAL INFO

Title: 000063954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 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: -1672.91735172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0838 -0.8063 -5.2951 5.3568

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4990 -164.9236 -169.4686 15.0186 -2.9883 0.4280

JOB |

Energies

Energy Value Units
SCF Done: -1672.91735291 Eh
Zero-point correction 0.348717 Eh
Thermal correction to Energy 0.373439 Eh
Thermal correction to Enthalpy 0.374384 Eh
Thermal correction to Gibbs Free Energy 0.292201 Eh
Sum of electronic and zero-point Energies -1672.568636 Eh
Sum of electronic and thermal Energies -1672.543914 Eh
Sum of electronic and thermal Enthalpies -1672.542969 Eh
Sum of electronic and thermal Free Energies -1672.625152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1363 0.3648 5.3428 5.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9121 -186.7069 -168.1912 -5.7630 1.0450 1.2103

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