GENERAL INFO

Title: 000245150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20Cl2N4O2S
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: -2459.99293709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5100 7.7269 0.3509 7.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9844 -175.1445 -197.5744 -10.0111 -24.4599 -5.3222

JOB |

Energies

Energy Value Units
SCF Done: -2459.99297399 Eh
Zero-point correction 0.364524 Eh
Thermal correction to Energy 0.393738 Eh
Thermal correction to Enthalpy 0.394683 Eh
Thermal correction to Gibbs Free Energy 0.300468 Eh
Sum of electronic and zero-point Energies -2459.628450 Eh
Sum of electronic and thermal Energies -2459.599236 Eh
Sum of electronic and thermal Enthalpies -2459.598291 Eh
Sum of electronic and thermal Free Energies -2459.692506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6586 -7.1789 -2.8016 7.8827

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8832 -184.3408 -187.7850 -19.8868 17.1231 14.7359

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