GENERAL INFO

Title: 000248709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150394
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: -2977.96834125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3275 6.6605 3.1319 7.3674

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7359 -199.4379 -186.2892 4.1850 5.3119 -4.9820

JOB |

Energies

Energy Value Units
SCF Done: -2977.96829228 Eh
Zero-point correction 0.260744 Eh
Thermal correction to Energy 0.283884 Eh
Thermal correction to Enthalpy 0.284828 Eh
Thermal correction to Gibbs Free Energy 0.203197 Eh
Sum of electronic and zero-point Energies -2977.707548 Eh
Sum of electronic and thermal Energies -2977.684408 Eh
Sum of electronic and thermal Enthalpies -2977.683464 Eh
Sum of electronic and thermal Free Energies -2977.765096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0513 -7.3167 -0.8634 7.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2015 -197.3703 -184.6431 -5.3391 1.2993 0.7943

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