GENERAL INFO

Title: 000214839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17ClN2O2S
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: -1812.77433384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8550 0.9054 0.5316 2.1315

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5200 -150.3015 -157.1893 0.3868 5.9209 0.8353

JOB |

Energies

Energy Value Units
SCF Done: -1812.77433983 Eh
Zero-point correction 0.310777 Eh
Thermal correction to Energy 0.333624 Eh
Thermal correction to Enthalpy 0.334569 Eh
Thermal correction to Gibbs Free Energy 0.253596 Eh
Sum of electronic and zero-point Energies -1812.463563 Eh
Sum of electronic and thermal Energies -1812.440715 Eh
Sum of electronic and thermal Enthalpies -1812.439771 Eh
Sum of electronic and thermal Free Energies -1812.520744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9596 0.7003 0.4595 2.1311

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2356 -150.5633 -157.5217 2.4644 6.3547 0.0024

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