GENERAL INFO

Title: 000030950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 3 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: -1678.91429845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3412 0.6160 -0.0462 3.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9581 -140.0266 -134.1574 1.9968 4.0683 -2.1011

JOB |

Energies

Energy Value Units
SCF Done: -1678.91415903 Eh
Zero-point correction 0.319714 Eh
Thermal correction to Energy 0.340351 Eh
Thermal correction to Enthalpy 0.341295 Eh
Thermal correction to Gibbs Free Energy 0.267555 Eh
Sum of electronic and zero-point Energies -1678.594445 Eh
Sum of electronic and thermal Energies -1678.573808 Eh
Sum of electronic and thermal Enthalpies -1678.572864 Eh
Sum of electronic and thermal Free Energies -1678.646604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3715 0.4137 -0.1120 3.3986

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3914 -139.8918 -134.1491 -2.3079 3.3488 2.6562

Report data Creative Commons License
This HTML file Creative Commons License