GENERAL INFO

Title: 000035016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 4 S 1
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: -1423.38117435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8909 1.4423 -0.4694 1.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4586 -104.5731 -96.6463 14.6584 -5.9958 4.4868

JOB |

Energies

Energy Value Units
SCF Done: -1423.38114489 Eh
Zero-point correction 0.150114 Eh
Thermal correction to Energy 0.163363 Eh
Thermal correction to Enthalpy 0.164307 Eh
Thermal correction to Gibbs Free Energy 0.106982 Eh
Sum of electronic and zero-point Energies -1423.231031 Eh
Sum of electronic and thermal Energies -1423.217782 Eh
Sum of electronic and thermal Enthalpies -1423.216838 Eh
Sum of electronic and thermal Free Energies -1423.274163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8936 -1.5150 -0.0311 1.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5476 -106.3867 -94.8128 -15.5658 0.6843 1.3322

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