GENERAL INFO

Title: 000005318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 3 N 2 S 1
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: -2581.22516973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0923 -1.5916 -1.6415 3.0993

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9618 -171.7944 -165.3136 12.9076 11.5843 3.4276

JOB |

Energies

Energy Value Units
SCF Done: -2581.22515127 Eh
Zero-point correction 0.283908 Eh
Thermal correction to Energy 0.306924 Eh
Thermal correction to Enthalpy 0.307868 Eh
Thermal correction to Gibbs Free Energy 0.224087 Eh
Sum of electronic and zero-point Energies -2580.941243 Eh
Sum of electronic and thermal Energies -2580.918228 Eh
Sum of electronic and thermal Enthalpies -2580.917284 Eh
Sum of electronic and thermal Free Energies -2581.001064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9866 1.8339 -1.5150 3.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.4203 -175.3645 -164.2671 17.1549 -9.7417 -3.0182

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