GENERAL INFO

Title: 000058909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -2086.17419819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9692 -1.8339 1.7055 5.5646

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9194 -170.6048 -148.2667 0.8025 -4.8984 -2.5352

JOB |

Energies

Energy Value Units
SCF Done: -2086.17429839 Eh
Zero-point correction 0.331016 Eh
Thermal correction to Energy 0.354265 Eh
Thermal correction to Enthalpy 0.355210 Eh
Thermal correction to Gibbs Free Energy 0.273269 Eh
Sum of electronic and zero-point Energies -2085.843283 Eh
Sum of electronic and thermal Energies -2085.820033 Eh
Sum of electronic and thermal Enthalpies -2085.819089 Eh
Sum of electronic and thermal Free Energies -2085.901030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1151 -1.8179 1.2194 5.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9883 -169.1946 -148.6884 1.9315 -3.8455 -6.0584

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