GENERAL INFO

Title: 000263483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10Cl2N4O
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: -1676.44670936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3474 -10.9487 0.0011 11.4490

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6276 -125.2660 -127.0950 30.9524 -0.0042 0.0171

JOB |

Energies

Energy Value Units
SCF Done: -1676.44670767 Eh
Zero-point correction 0.202870 Eh
Thermal correction to Energy 0.220897 Eh
Thermal correction to Enthalpy 0.221841 Eh
Thermal correction to Gibbs Free Energy 0.153276 Eh
Sum of electronic and zero-point Energies -1676.243837 Eh
Sum of electronic and thermal Energies -1676.225811 Eh
Sum of electronic and thermal Enthalpies -1676.224866 Eh
Sum of electronic and thermal Free Energies -1676.293431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5780 -10.8758 0.0036 11.4492

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4224 -125.7551 -127.0950 36.7015 -0.0163 0.0032

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