GENERAL INFO

Title: 000243966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23Cl2N5OS
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: -2365.22502980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4104 1.7744 -3.4249 4.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7142 -189.2242 -194.0010 7.4042 -16.0077 -2.8163

JOB |

Energies

Energy Value Units
SCF Done: -2365.22497032 Eh
Zero-point correction 0.389531 Eh
Thermal correction to Energy 0.418737 Eh
Thermal correction to Enthalpy 0.419681 Eh
Thermal correction to Gibbs Free Energy 0.323945 Eh
Sum of electronic and zero-point Energies -2364.835439 Eh
Sum of electronic and thermal Energies -2364.806233 Eh
Sum of electronic and thermal Enthalpies -2364.805289 Eh
Sum of electronic and thermal Free Energies -2364.901025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3166 -2.5534 -2.9346 4.1068

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8541 -194.4333 -187.5244 -13.7452 -13.8939 1.0059

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