GENERAL INFO

Title: 000234664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8Cl2N2S
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: -1926.82168323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -1.4582 -0.1116 1.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5413 -123.7673 -131.2146 3.3711 0.1580 0.5117

JOB |

Energies

Energy Value Units
SCF Done: -1926.82166510 Eh
Zero-point correction 0.177213 Eh
Thermal correction to Energy 0.192358 Eh
Thermal correction to Enthalpy 0.193302 Eh
Thermal correction to Gibbs Free Energy 0.133117 Eh
Sum of electronic and zero-point Energies -1926.644452 Eh
Sum of electronic and thermal Energies -1926.629308 Eh
Sum of electronic and thermal Enthalpies -1926.628363 Eh
Sum of electronic and thermal Free Energies -1926.688548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6491 -1.4313 -0.0028 1.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5575 -123.6562 -131.2496 -4.0886 0.0077 0.0143

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