GENERAL INFO

Title: 000247549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2S
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: -2004.06908870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4748 -2.6729 1.1617 3.8234

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2067 -132.8622 -140.3277 24.7510 2.4027 1.0069

JOB |

Energies

Energy Value Units
SCF Done: -2004.06910594 Eh
Zero-point correction 0.208838 Eh
Thermal correction to Energy 0.226238 Eh
Thermal correction to Enthalpy 0.227182 Eh
Thermal correction to Gibbs Free Energy 0.160377 Eh
Sum of electronic and zero-point Energies -2003.860268 Eh
Sum of electronic and thermal Energies -2003.842868 Eh
Sum of electronic and thermal Enthalpies -2003.841924 Eh
Sum of electronic and thermal Free Energies -2003.908729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5875 2.5415 -1.2097 3.8233

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6039 -130.6334 -139.9566 -25.0648 -1.7959 1.6013

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