GENERAL INFO

Title: 000224036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13ClN4O2S2
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: -2317.55366234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0705 -4.7105 0.6187 5.6569

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1401 -180.0956 -179.5909 -19.1696 -19.1930 -6.1474

JOB |

Energies

Energy Value Units
SCF Done: -2317.55365359 Eh
Zero-point correction 0.275166 Eh
Thermal correction to Energy 0.299078 Eh
Thermal correction to Enthalpy 0.300022 Eh
Thermal correction to Gibbs Free Energy 0.217351 Eh
Sum of electronic and zero-point Energies -2317.278488 Eh
Sum of electronic and thermal Energies -2317.254576 Eh
Sum of electronic and thermal Enthalpies -2317.253632 Eh
Sum of electronic and thermal Free Energies -2317.336303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2030 4.4406 1.4202 5.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.4931 -182.2053 -177.4808 -20.5213 15.8045 4.8080

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