GENERAL INFO

Title: 000294517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2S
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: -1239.08830122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 3.9614 2.1709 4.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3640 -85.3262 -81.5653 -2.0001 -0.6797 -2.6345

JOB |

Energies

Energy Value Units
SCF Done: -1239.08831331 Eh
Zero-point correction 0.148090 Eh
Thermal correction to Energy 0.159423 Eh
Thermal correction to Enthalpy 0.160367 Eh
Thermal correction to Gibbs Free Energy 0.109401 Eh
Sum of electronic and zero-point Energies -1238.940223 Eh
Sum of electronic and thermal Energies -1238.928891 Eh
Sum of electronic and thermal Enthalpies -1238.927946 Eh
Sum of electronic and thermal Free Energies -1238.978913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1865 4.3764 0.0044 4.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1584 -78.6546 -80.2254 5.5902 -0.0089 0.0017

Report data Creative Commons License
This HTML file Creative Commons License