GENERAL INFO

Title: 000184545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 3 O 1 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: -1405.19913887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5231 -4.5306 -0.0200 5.1859

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0030 -85.3895 -98.7110 27.2123 0.0606 0.0228

JOB |

Energies

Energy Value Units
SCF Done: -1405.19918243 Eh
Zero-point correction 0.132247 Eh
Thermal correction to Energy 0.144295 Eh
Thermal correction to Enthalpy 0.145239 Eh
Thermal correction to Gibbs Free Energy 0.093119 Eh
Sum of electronic and zero-point Energies -1405.066935 Eh
Sum of electronic and thermal Energies -1405.054887 Eh
Sum of electronic and thermal Enthalpies -1405.053943 Eh
Sum of electronic and thermal Free Energies -1405.106063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1299 -4.1347 -0.0226 5.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5321 -78.2942 -98.7109 25.4483 0.0751 0.0430

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