GENERAL INFO

Title: 000250273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N3O
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: -1429.67312758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9224 -0.0100 -3.2936 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6301 -99.4774 -88.1970 -0.0285 -8.1336 0.0209

JOB |

Energies

Energy Value Units
SCF Done: -1429.67312981 Eh
Zero-point correction 0.134914 Eh
Thermal correction to Energy 0.147424 Eh
Thermal correction to Enthalpy 0.148369 Eh
Thermal correction to Gibbs Free Energy 0.093908 Eh
Sum of electronic and zero-point Energies -1429.538216 Eh
Sum of electronic and thermal Energies -1429.525705 Eh
Sum of electronic and thermal Enthalpies -1429.524761 Eh
Sum of electronic and thermal Free Energies -1429.579222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0018 -0.0067 3.1718 5.9227

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4543 -99.4777 -88.9890 0.0294 -7.3570 -0.0075

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