GENERAL INFO

Title: 000037287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 Cl 1 N 1 O 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: -1607.63608966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2962 0.6929 0.9655 1.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5307 -136.9323 -122.6087 5.3699 -5.3663 -7.2340

JOB |

Energies

Energy Value Units
SCF Done: -1607.63604296 Eh
Zero-point correction 0.314021 Eh
Thermal correction to Energy 0.335725 Eh
Thermal correction to Enthalpy 0.336669 Eh
Thermal correction to Gibbs Free Energy 0.257670 Eh
Sum of electronic and zero-point Energies -1607.322022 Eh
Sum of electronic and thermal Energies -1607.300318 Eh
Sum of electronic and thermal Enthalpies -1607.299374 Eh
Sum of electronic and thermal Free Energies -1607.378373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4306 0.6110 -0.9701 1.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6984 -138.7500 -122.6338 -3.5362 -6.5809 6.2571

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