GENERAL INFO

Title: 000182306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 2 N 2 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: -2191.59905739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2782 -0.2201 -4.4165 5.5046

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7209 -152.4556 -144.1492 1.3820 18.2451 1.5432

JOB |

Energies

Energy Value Units
SCF Done: -2191.59906814 Eh
Zero-point correction 0.225994 Eh
Thermal correction to Energy 0.248194 Eh
Thermal correction to Enthalpy 0.249138 Eh
Thermal correction to Gibbs Free Energy 0.171792 Eh
Sum of electronic and zero-point Energies -2191.373075 Eh
Sum of electronic and thermal Energies -2191.350874 Eh
Sum of electronic and thermal Enthalpies -2191.349930 Eh
Sum of electronic and thermal Free Energies -2191.427276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3156 1.5010 4.1298 5.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1463 -152.6076 -145.1276 6.3260 17.6723 1.4157

Report data Creative Commons License
This HTML file Creative Commons License