GENERAL INFO

Title: 000184566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 1 N 2 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: -1348.69300937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2475 1.3256 0.1419 3.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7808 -86.8312 -88.9153 -6.2542 -0.5432 0.2750

JOB |

Energies

Energy Value Units
SCF Done: -1348.69297782 Eh
Zero-point correction 0.092938 Eh
Thermal correction to Energy 0.103788 Eh
Thermal correction to Enthalpy 0.104733 Eh
Thermal correction to Gibbs Free Energy 0.054788 Eh
Sum of electronic and zero-point Energies -1348.600040 Eh
Sum of electronic and thermal Energies -1348.589189 Eh
Sum of electronic and thermal Enthalpies -1348.588245 Eh
Sum of electronic and thermal Free Energies -1348.638190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0026 1.8184 -0.0003 3.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8706 -85.1774 -88.9484 -4.1264 -0.0004 -0.0024

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