GENERAL INFO

Title: 000265456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N3O2
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: -1504.86540746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0555 0.8741 -1.7039 3.6060

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6387 -101.8977 -97.2243 -1.0869 1.1855 3.1018

JOB |

Energies

Energy Value Units
SCF Done: -1504.86540368 Eh
Zero-point correction 0.140897 Eh
Thermal correction to Energy 0.154871 Eh
Thermal correction to Enthalpy 0.155815 Eh
Thermal correction to Gibbs Free Energy 0.097903 Eh
Sum of electronic and zero-point Energies -1504.724507 Eh
Sum of electronic and thermal Energies -1504.710533 Eh
Sum of electronic and thermal Enthalpies -1504.709589 Eh
Sum of electronic and thermal Free Energies -1504.767500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9318 1.6543 -1.2930 3.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2156 -102.9573 -96.0915 -3.3731 0.3525 1.1268

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