GENERAL INFO

Title: 000241163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2S
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: -1199.83630862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 -0.0034 0.0724 1.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6950 -81.5617 -73.9526 -4.1402 -0.4879 0.0955

JOB |

Energies

Energy Value Units
SCF Done: -1199.83626855 Eh
Zero-point correction 0.120167 Eh
Thermal correction to Energy 0.130892 Eh
Thermal correction to Enthalpy 0.131836 Eh
Thermal correction to Gibbs Free Energy 0.082576 Eh
Sum of electronic and zero-point Energies -1199.716102 Eh
Sum of electronic and thermal Energies -1199.705377 Eh
Sum of electronic and thermal Enthalpies -1199.704433 Eh
Sum of electronic and thermal Free Energies -1199.753692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3971 0.6083 0.0070 1.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2674 -74.3933 -73.9616 -11.9701 0.0098 -0.0013

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