GENERAL INFO

Title: 000240877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148330
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: -2023.71546463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3487 -4.7818 0.1770 7.1767

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1932 -140.2499 -138.6191 6.7237 -3.6388 2.8119

JOB |

Energies

Energy Value Units
SCF Done: -2023.71545140 Eh
Zero-point correction 0.262412 Eh
Thermal correction to Energy 0.283300 Eh
Thermal correction to Enthalpy 0.284244 Eh
Thermal correction to Gibbs Free Energy 0.208595 Eh
Sum of electronic and zero-point Energies -2023.453039 Eh
Sum of electronic and thermal Energies -2023.432151 Eh
Sum of electronic and thermal Enthalpies -2023.431207 Eh
Sum of electronic and thermal Free Energies -2023.506856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3019 4.1168 -2.5396 7.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4160 -142.7269 -135.8883 9.2647 -2.2928 -0.2749

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