GENERAL INFO

Title: 000161452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 3 O 6 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: -2319.59588758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2226 3.6701 -0.0438 3.6771

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4339 -203.9566 -209.1219 -5.2069 3.5782 11.9860

JOB |

Energies

Energy Value Units
SCF Done: -2319.59588760 Eh
Zero-point correction 0.344174 Eh
Thermal correction to Energy 0.373437 Eh
Thermal correction to Enthalpy 0.374381 Eh
Thermal correction to Gibbs Free Energy 0.281330 Eh
Sum of electronic and zero-point Energies -2319.251714 Eh
Sum of electronic and thermal Energies -2319.222451 Eh
Sum of electronic and thermal Enthalpies -2319.221506 Eh
Sum of electronic and thermal Free Energies -2319.314557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5936 -3.6079 0.3878 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9341 -199.8565 -211.4051 7.7481 -4.8799 10.8096

Report data Creative Commons License
This HTML file Creative Commons License