GENERAL INFO

Title: 000247550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149910
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: -2004.06760817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7549 -1.4040 -2.6888 3.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8830 -134.9277 -136.5617 24.1903 6.8433 -1.3959

JOB |

Energies

Energy Value Units
SCF Done: -2004.06761367 Eh
Zero-point correction 0.208905 Eh
Thermal correction to Energy 0.226346 Eh
Thermal correction to Enthalpy 0.227290 Eh
Thermal correction to Gibbs Free Energy 0.159492 Eh
Sum of electronic and zero-point Energies -2003.858709 Eh
Sum of electronic and thermal Energies -2003.841268 Eh
Sum of electronic and thermal Enthalpies -2003.840324 Eh
Sum of electronic and thermal Free Energies -2003.908121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5605 2.5294 -1.7496 3.1262

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1951 -139.4962 -133.7739 27.5782 3.4349 1.2812

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