GENERAL INFO

Title: 000063825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 Cl 1 N 3 O 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: -1792.91157781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5272 -4.2611 0.5045 4.3231

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8170 -159.7090 -148.2020 4.3093 0.3796 -2.4706

JOB |

Energies

Energy Value Units
SCF Done: -1792.91149944 Eh
Zero-point correction 0.321774 Eh
Thermal correction to Energy 0.343141 Eh
Thermal correction to Enthalpy 0.344085 Eh
Thermal correction to Gibbs Free Energy 0.269192 Eh
Sum of electronic and zero-point Energies -1792.589725 Eh
Sum of electronic and thermal Energies -1792.568359 Eh
Sum of electronic and thermal Enthalpies -1792.567415 Eh
Sum of electronic and thermal Free Energies -1792.642307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0876 -1.3613 0.3543 4.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4426 -142.7639 -148.5269 0.5695 2.8489 -0.1050

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