GENERAL INFO

Title: 000253146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN2S
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: -1122.48550686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9630 2.7286 0.4247 4.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1199 -66.5182 -61.2848 1.6380 1.1663 -1.6737

JOB |

Energies

Energy Value Units
SCF Done: -1122.48549655 Eh
Zero-point correction 0.086966 Eh
Thermal correction to Energy 0.095252 Eh
Thermal correction to Enthalpy 0.096196 Eh
Thermal correction to Gibbs Free Energy 0.052610 Eh
Sum of electronic and zero-point Energies -1122.398530 Eh
Sum of electronic and thermal Energies -1122.390245 Eh
Sum of electronic and thermal Enthalpies -1122.389301 Eh
Sum of electronic and thermal Free Energies -1122.432887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8696 -2.8096 -0.5250 4.0502

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8803 -68.4343 -60.8884 1.1967 -0.5083 -0.6725

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