GENERAL INFO

Title: 000013723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9804
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: -1453.77000215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9186 -0.2752 2.0518 2.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6942 -107.5195 -115.1775 -4.5018 2.8166 -1.9698

JOB |

Energies

Energy Value Units
SCF Done: -1453.77006691 Eh
Zero-point correction 0.241598 Eh
Thermal correction to Energy 0.257864 Eh
Thermal correction to Enthalpy 0.258809 Eh
Thermal correction to Gibbs Free Energy 0.194350 Eh
Sum of electronic and zero-point Energies -1453.528469 Eh
Sum of electronic and thermal Energies -1453.512203 Eh
Sum of electronic and thermal Enthalpies -1453.511258 Eh
Sum of electronic and thermal Free Energies -1453.575717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9022 -0.9142 1.8646 2.2641

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5475 -111.7434 -111.3433 -2.9924 -4.4259 4.0119

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