GENERAL INFO

Title: 000178433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16 N 4 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: -1802.10134870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4002 4.7231 -3.4312 6.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9937 -194.2580 -186.8935 22.9794 -1.7302 -0.3337

JOB |

Energies

Energy Value Units
SCF Done: -1802.10133965 Eh
Zero-point correction 0.347260 Eh
Thermal correction to Energy 0.373379 Eh
Thermal correction to Enthalpy 0.374323 Eh
Thermal correction to Gibbs Free Energy 0.287637 Eh
Sum of electronic and zero-point Energies -1801.754079 Eh
Sum of electronic and thermal Energies -1801.727961 Eh
Sum of electronic and thermal Enthalpies -1801.727017 Eh
Sum of electronic and thermal Free Energies -1801.813703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3544 4.7782 3.3997 6.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2855 -193.8926 -186.8678 -22.7492 -1.5093 0.8303

Report data Creative Commons License
This HTML file Creative Commons License