GENERAL INFO

Title: 000096174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 Cl 2 N 2 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: -2124.23443256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1345 1.3987 -0.6226 1.5370

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3527 -149.7221 -175.8287 -5.0841 0.6294 -11.7119

JOB |

Energies

Energy Value Units
SCF Done: -2124.23432291 Eh
Zero-point correction 0.341047 Eh
Thermal correction to Energy 0.363291 Eh
Thermal correction to Enthalpy 0.364236 Eh
Thermal correction to Gibbs Free Energy 0.285554 Eh
Sum of electronic and zero-point Energies -2123.893276 Eh
Sum of electronic and thermal Energies -2123.871032 Eh
Sum of electronic and thermal Enthalpies -2123.870087 Eh
Sum of electronic and thermal Free Energies -2123.948769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -1.2170 0.8845 1.5364

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8736 -154.4796 -170.0819 -1.9576 3.0648 -16.1667

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