GENERAL INFO

Title: 000156631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 2 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: -1430.52915766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3384 -1.5622 1.4743 6.6925

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8156 -104.0344 -105.7544 17.1918 -12.2163 0.3483

JOB |

Energies

Energy Value Units
SCF Done: -1430.52916811 Eh
Zero-point correction 0.201290 Eh
Thermal correction to Energy 0.216748 Eh
Thermal correction to Enthalpy 0.217692 Eh
Thermal correction to Gibbs Free Energy 0.155499 Eh
Sum of electronic and zero-point Energies -1430.327878 Eh
Sum of electronic and thermal Energies -1430.312420 Eh
Sum of electronic and thermal Enthalpies -1430.311476 Eh
Sum of electronic and thermal Free Energies -1430.373669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3035 -2.1239 0.7329 6.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5966 -104.9349 -104.7173 21.5937 -2.5230 -0.2325

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