GENERAL INFO

Title: 000165323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 3 O 2 S 2
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: -1878.08048893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1026 -1.4264 2.6002 5.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7579 -117.7885 -119.9126 -13.1396 14.1569 -1.5633

JOB |

Energies

Energy Value Units
SCF Done: -1878.08054572 Eh
Zero-point correction 0.132832 Eh
Thermal correction to Energy 0.148768 Eh
Thermal correction to Enthalpy 0.149712 Eh
Thermal correction to Gibbs Free Energy 0.087266 Eh
Sum of electronic and zero-point Energies -1877.947713 Eh
Sum of electronic and thermal Energies -1877.931778 Eh
Sum of electronic and thermal Enthalpies -1877.930834 Eh
Sum of electronic and thermal Free Energies -1877.993280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0743 -0.4223 2.9848 5.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3937 -119.7941 -116.8214 -2.3049 -17.0389 -1.3398

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