GENERAL INFO

Title: 000255955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15Cl2N3S
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: -2023.70334631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7477 0.6873 0.2320 1.8923

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7853 -151.7491 -140.4245 -1.5962 0.1855 1.5161

JOB |

Energies

Energy Value Units
SCF Done: -2023.70332274 Eh
Zero-point correction 0.264852 Eh
Thermal correction to Energy 0.284743 Eh
Thermal correction to Enthalpy 0.285687 Eh
Thermal correction to Gibbs Free Energy 0.211366 Eh
Sum of electronic and zero-point Energies -2023.438471 Eh
Sum of electronic and thermal Energies -2023.418580 Eh
Sum of electronic and thermal Enthalpies -2023.417636 Eh
Sum of electronic and thermal Free Energies -2023.491957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7700 -0.6360 -0.2098 1.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3969 -151.4249 -140.4637 2.1889 -0.1928 1.7475

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