GENERAL INFO

Title: 000248861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19Cl3N2S
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: -2583.61419948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4968 1.7612 -0.6353 2.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7269 -182.7769 -178.5015 -0.6434 1.5949 5.4476

JOB |

Energies

Energy Value Units
SCF Done: -2583.61411277 Eh
Zero-point correction 0.330903 Eh
Thermal correction to Energy 0.354762 Eh
Thermal correction to Enthalpy 0.355707 Eh
Thermal correction to Gibbs Free Energy 0.270253 Eh
Sum of electronic and zero-point Energies -2583.283210 Eh
Sum of electronic and thermal Energies -2583.259350 Eh
Sum of electronic and thermal Enthalpies -2583.258406 Eh
Sum of electronic and thermal Free Energies -2583.343860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8657 -2.1986 -0.4036 2.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1256 -182.8966 -177.2568 1.7329 0.3185 -4.8049

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