GENERAL INFO

Title: 000224205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNS3
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: -2249.73539509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 -1.5877 -3.1754 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1824 -138.8421 -143.8755 -11.3429 -4.6112 6.7774

JOB |

Energies

Energy Value Units
SCF Done: -2249.73534153 Eh
Zero-point correction 0.243465 Eh
Thermal correction to Energy 0.262290 Eh
Thermal correction to Enthalpy 0.263234 Eh
Thermal correction to Gibbs Free Energy 0.192333 Eh
Sum of electronic and zero-point Energies -2249.491876 Eh
Sum of electronic and thermal Energies -2249.473052 Eh
Sum of electronic and thermal Enthalpies -2249.472107 Eh
Sum of electronic and thermal Free Energies -2249.543008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3951 -1.5321 -3.2071 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2762 -136.4807 -144.0350 -11.7374 -3.0021 7.0460

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