GENERAL INFO

Title: 000198969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 2 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: -1988.52145621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4945 1.5689 2.1256 2.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3273 -137.2334 -131.0922 15.9382 3.7348 -8.7123

JOB |

Energies

Energy Value Units
SCF Done: -1988.52134687 Eh
Zero-point correction 0.250053 Eh
Thermal correction to Energy 0.270098 Eh
Thermal correction to Enthalpy 0.271042 Eh
Thermal correction to Gibbs Free Energy 0.196727 Eh
Sum of electronic and zero-point Energies -1988.271294 Eh
Sum of electronic and thermal Energies -1988.251249 Eh
Sum of electronic and thermal Enthalpies -1988.250305 Eh
Sum of electronic and thermal Free Energies -1988.324620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 1.5171 2.0360 2.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2410 -132.3164 -130.7132 17.6108 4.6150 -6.3825

Report data Creative Commons License
This HTML file Creative Commons License