GENERAL INFO

Title: 000262049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3Cl2N3O
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: -1351.18497576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9088 0.5501 -0.7438 4.0168

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7417 -88.8612 -75.6148 8.4696 4.1593 -1.4227

JOB |

Energies

Energy Value Units
SCF Done: -1351.18498709 Eh
Zero-point correction 0.080577 Eh
Thermal correction to Energy 0.090461 Eh
Thermal correction to Enthalpy 0.091405 Eh
Thermal correction to Gibbs Free Energy 0.043570 Eh
Sum of electronic and zero-point Energies -1351.104410 Eh
Sum of electronic and thermal Energies -1351.094526 Eh
Sum of electronic and thermal Enthalpies -1351.093582 Eh
Sum of electronic and thermal Free Energies -1351.141417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6640 1.6464 0.0060 4.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0100 -92.5460 -76.3701 1.5007 -0.0092 0.0099

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