GENERAL INFO

Title: 000280593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2S
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: -1315.20255991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1301 -2.1352 0.3279 3.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9513 -86.9097 -94.5288 13.5197 -1.0182 -0.1792

JOB |

Energies

Energy Value Units
SCF Done: -1315.20249377 Eh
Zero-point correction 0.163369 Eh
Thermal correction to Energy 0.174582 Eh
Thermal correction to Enthalpy 0.175526 Eh
Thermal correction to Gibbs Free Energy 0.124566 Eh
Sum of electronic and zero-point Energies -1315.039125 Eh
Sum of electronic and thermal Energies -1315.027912 Eh
Sum of electronic and thermal Enthalpies -1315.026968 Eh
Sum of electronic and thermal Free Energies -1315.077928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4621 1.7728 -0.0021 3.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9752 -81.7071 -94.4859 -14.0316 0.0092 0.0164

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