GENERAL INFO

Title: 000248710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13Cl3N2S2
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: -2977.97193050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0092 -2.1749 -1.3310 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4608 -215.8275 -175.8394 -8.0525 -0.6033 10.5942

JOB |

Energies

Energy Value Units
SCF Done: -2977.97185009 Eh
Zero-point correction 0.260568 Eh
Thermal correction to Energy 0.284784 Eh
Thermal correction to Enthalpy 0.285728 Eh
Thermal correction to Gibbs Free Energy 0.198404 Eh
Sum of electronic and zero-point Energies -2977.711283 Eh
Sum of electronic and thermal Energies -2977.687066 Eh
Sum of electronic and thermal Enthalpies -2977.686122 Eh
Sum of electronic and thermal Free Energies -2977.773446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9501 -2.1621 1.4762 3.9442

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1252 -219.0502 -174.0248 6.7583 -1.1689 -6.3831

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