GENERAL INFO

Title: 000265673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O2S
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: -1465.33540455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2417 1.2158 2.6024 3.1293

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1480 -106.6796 -102.9782 1.5051 4.2099 12.9903

JOB |

Energies

Energy Value Units
SCF Done: -1465.33546810 Eh
Zero-point correction 0.167953 Eh
Thermal correction to Energy 0.182543 Eh
Thermal correction to Enthalpy 0.183487 Eh
Thermal correction to Gibbs Free Energy 0.125804 Eh
Sum of electronic and zero-point Energies -1465.167515 Eh
Sum of electronic and thermal Energies -1465.152925 Eh
Sum of electronic and thermal Enthalpies -1465.151981 Eh
Sum of electronic and thermal Free Energies -1465.209664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8512 0.9304 2.8638 3.1291

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1711 -109.7475 -102.1518 2.4242 2.4760 11.3867

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