GENERAL INFO

Title: 000105942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 1 N 3 O 3 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: -1709.88637289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9312 0.3457 -1.2219 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0552 -124.2500 -137.2475 -16.9258 10.2589 5.5160

JOB |

Energies

Energy Value Units
SCF Done: -1709.88636633 Eh
Zero-point correction 0.203146 Eh
Thermal correction to Energy 0.222588 Eh
Thermal correction to Enthalpy 0.223532 Eh
Thermal correction to Gibbs Free Energy 0.153185 Eh
Sum of electronic and zero-point Energies -1709.683220 Eh
Sum of electronic and thermal Energies -1709.663779 Eh
Sum of electronic and thermal Enthalpies -1709.662834 Eh
Sum of electronic and thermal Free Energies -1709.733181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9032 0.3258 1.4168 9.0211

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0578 -124.4235 -137.4145 18.1426 8.3626 -6.3597

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