GENERAL INFO

Title: 000126225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1453.74681511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0430 1.6453 -0.7947 2.7409

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3862 -100.5906 -120.4028 4.3529 0.2501 -2.0899

JOB |

Energies

Energy Value Units
SCF Done: -1453.74676238 Eh
Zero-point correction 0.241608 Eh
Thermal correction to Energy 0.257372 Eh
Thermal correction to Enthalpy 0.258316 Eh
Thermal correction to Gibbs Free Energy 0.198176 Eh
Sum of electronic and zero-point Energies -1453.505154 Eh
Sum of electronic and thermal Energies -1453.489391 Eh
Sum of electronic and thermal Enthalpies -1453.488447 Eh
Sum of electronic and thermal Free Energies -1453.548587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8806 1.8367 0.7761 2.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3952 -99.6152 -120.4496 -3.5564 0.2619 1.7744

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