GENERAL INFO

Title: 000189418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 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: -1606.01044464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 -0.4023 1.0128 1.5890

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0902 -119.3292 -142.6283 -1.3395 -0.3589 3.8277

JOB |

Energies

Energy Value Units
SCF Done: -1606.01045578 Eh
Zero-point correction 0.264133 Eh
Thermal correction to Energy 0.282710 Eh
Thermal correction to Enthalpy 0.283654 Eh
Thermal correction to Gibbs Free Energy 0.215097 Eh
Sum of electronic and zero-point Energies -1605.746323 Eh
Sum of electronic and thermal Energies -1605.727746 Eh
Sum of electronic and thermal Enthalpies -1605.726802 Eh
Sum of electronic and thermal Free Energies -1605.795359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0676 0.0087 -1.1773 1.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5077 -119.1823 -142.7279 0.5447 -2.3077 0.2437

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