GENERAL INFO

Title: 000008993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 3 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: -1565.48577477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8210 -0.6005 -0.6130 2.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3364 -122.6801 -130.7699 9.3307 -0.4773 -5.6284

JOB |

Energies

Energy Value Units
SCF Done: -1565.48570560 Eh
Zero-point correction 0.295243 Eh
Thermal correction to Energy 0.314858 Eh
Thermal correction to Enthalpy 0.315803 Eh
Thermal correction to Gibbs Free Energy 0.242915 Eh
Sum of electronic and zero-point Energies -1565.190463 Eh
Sum of electronic and thermal Energies -1565.170847 Eh
Sum of electronic and thermal Enthalpies -1565.169903 Eh
Sum of electronic and thermal Free Energies -1565.242790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8735 0.6273 0.2057 2.9484

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3966 -116.0492 -130.5055 -5.3509 1.5161 3.9310

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