GENERAL INFO

Title: 000297599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2N3S
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: -1942.81559289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7903 2.4961 -1.5697 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7228 -126.1525 -123.6741 1.4543 -1.4208 -5.9444

JOB |

Energies

Energy Value Units
SCF Done: -1942.81559321 Eh
Zero-point correction 0.164149 Eh
Thermal correction to Energy 0.179184 Eh
Thermal correction to Enthalpy 0.180128 Eh
Thermal correction to Gibbs Free Energy 0.119602 Eh
Sum of electronic and zero-point Energies -1942.651444 Eh
Sum of electronic and thermal Energies -1942.636409 Eh
Sum of electronic and thermal Enthalpies -1942.635465 Eh
Sum of electronic and thermal Free Energies -1942.695992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7305 -2.6251 1.4608 4.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7776 -125.0345 -124.3542 -0.9819 0.8102 -6.2398

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