GENERAL INFO

Title: 000242986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl3N2OPS
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: -2996.94894347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3363 -0.4237 3.7531 3.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5181 -203.4580 -181.0413 -0.1067 -1.1401 -11.8788

JOB |

Energies

Energy Value Units
SCF Done: -2996.94884030 Eh
Zero-point correction 0.277682 Eh
Thermal correction to Energy 0.302109 Eh
Thermal correction to Enthalpy 0.303054 Eh
Thermal correction to Gibbs Free Energy 0.219773 Eh
Sum of electronic and zero-point Energies -2996.671158 Eh
Sum of electronic and thermal Energies -2996.646731 Eh
Sum of electronic and thermal Enthalpies -2996.645787 Eh
Sum of electronic and thermal Free Energies -2996.729068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0436 0.1434 3.7879 3.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6392 -197.3467 -177.2270 16.6243 3.9886 -8.1015

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