GENERAL INFO

Title: 000277436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8ClN3S
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: -1331.23658752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9127 -6.1119 0.0441 6.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4976 -87.3031 -92.1878 2.5210 0.4075 0.7182

JOB |

Energies

Energy Value Units
SCF Done: -1331.23659727 Eh
Zero-point correction 0.149382 Eh
Thermal correction to Energy 0.161276 Eh
Thermal correction to Enthalpy 0.162220 Eh
Thermal correction to Gibbs Free Energy 0.110474 Eh
Sum of electronic and zero-point Energies -1331.087215 Eh
Sum of electronic and thermal Energies -1331.075322 Eh
Sum of electronic and thermal Enthalpies -1331.074377 Eh
Sum of electronic and thermal Free Energies -1331.126123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7867 6.7246 -0.0042 6.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3075 -84.1077 -92.2207 -0.9368 -0.0077 0.0020

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