GENERAL INFO

Title: 000131614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 2 N 5 O 1
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: -1730.59132005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3329 -3.5361 2.5959 5.5092

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2687 -141.1793 -119.0299 5.7798 12.6038 0.4376

JOB |

Energies

Energy Value Units
SCF Done: -1730.59127590 Eh
Zero-point correction 0.202077 Eh
Thermal correction to Energy 0.219137 Eh
Thermal correction to Enthalpy 0.220082 Eh
Thermal correction to Gibbs Free Energy 0.154040 Eh
Sum of electronic and zero-point Energies -1730.389199 Eh
Sum of electronic and thermal Energies -1730.372138 Eh
Sum of electronic and thermal Enthalpies -1730.371194 Eh
Sum of electronic and thermal Free Energies -1730.437236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4239 -3.5661 -2.4301 5.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6039 -119.4883 -139.2243 -6.2195 10.7404 -7.4258

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