GENERAL INFO

Title: 000212002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2OS
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: -1428.43885001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3337 -2.3461 1.9471 3.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7299 -96.8833 -99.5337 17.7905 -5.5155 -2.2415

JOB |

Energies

Energy Value Units
SCF Done: -1428.43879017 Eh
Zero-point correction 0.173328 Eh
Thermal correction to Energy 0.187463 Eh
Thermal correction to Enthalpy 0.188408 Eh
Thermal correction to Gibbs Free Energy 0.129923 Eh
Sum of electronic and zero-point Energies -1428.265462 Eh
Sum of electronic and thermal Energies -1428.251327 Eh
Sum of electronic and thermal Enthalpies -1428.250383 Eh
Sum of electronic and thermal Free Energies -1428.308867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1072 -2.1899 2.1457 3.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5220 -93.3285 -99.4618 16.4730 -7.3419 -2.8838

Report data Creative Commons License
This HTML file Creative Commons License