GENERAL INFO

Title: 000227827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN2O4S
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: -1885.65030696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 -4.6276 -7.3666 8.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3280 -179.9173 -154.5052 3.9241 18.4049 -0.7346

JOB |

Energies

Energy Value Units
SCF Done: -1885.65028497 Eh
Zero-point correction 0.283520 Eh
Thermal correction to Energy 0.306425 Eh
Thermal correction to Enthalpy 0.307370 Eh
Thermal correction to Gibbs Free Energy 0.227240 Eh
Sum of electronic and zero-point Energies -1885.366765 Eh
Sum of electronic and thermal Energies -1885.343859 Eh
Sum of electronic and thermal Enthalpies -1885.342915 Eh
Sum of electronic and thermal Free Energies -1885.423045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4246 -6.2756 -6.1127 8.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3154 -178.3990 -154.9934 12.5847 20.8464 5.5474

Report data Creative Commons License
This HTML file Creative Commons License