GENERAL INFO

Title: 000005586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 Cl 1 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: -1868.08161227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5449 -6.6763 -4.2657 8.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1210 -157.7238 -156.2459 -7.8089 -16.4218 -7.4565

JOB |

Energies

Energy Value Units
SCF Done: -1868.08149752 Eh
Zero-point correction 0.342011 Eh
Thermal correction to Energy 0.364218 Eh
Thermal correction to Enthalpy 0.365162 Eh
Thermal correction to Gibbs Free Energy 0.288927 Eh
Sum of electronic and zero-point Energies -1867.739487 Eh
Sum of electronic and thermal Energies -1867.717280 Eh
Sum of electronic and thermal Enthalpies -1867.716335 Eh
Sum of electronic and thermal Free Energies -1867.792571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5651 6.1291 5.0054 8.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4898 -155.2229 -158.8482 2.9275 15.0418 -7.2708

Report data Creative Commons License
This HTML file Creative Commons License