GENERAL INFO

Title: 000246231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12Cl2N4S
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: -2076.62587238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7345 -0.0174 2.1114 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1182 -141.7134 -146.7966 -8.1887 15.4991 5.2530

JOB |

Energies

Energy Value Units
SCF Done: -2076.62583164 Eh
Zero-point correction 0.237779 Eh
Thermal correction to Energy 0.256900 Eh
Thermal correction to Enthalpy 0.257844 Eh
Thermal correction to Gibbs Free Energy 0.184990 Eh
Sum of electronic and zero-point Energies -2076.388052 Eh
Sum of electronic and thermal Energies -2076.368931 Eh
Sum of electronic and thermal Enthalpies -2076.367987 Eh
Sum of electronic and thermal Free Energies -2076.440842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0468 1.8085 0.7959 2.2361

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2734 -143.6486 -138.7463 -18.1228 1.5827 2.6211

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