GENERAL INFO

Title: 000024859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 3 O 2
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: -1502.39210340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5117 3.1258 -0.0001 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1548 -88.3327 -92.8107 4.5197 -0.0012 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1502.39210549 Eh
Zero-point correction 0.097721 Eh
Thermal correction to Energy 0.109074 Eh
Thermal correction to Enthalpy 0.110018 Eh
Thermal correction to Gibbs Free Energy 0.058957 Eh
Sum of electronic and zero-point Energies -1502.294385 Eh
Sum of electronic and thermal Energies -1502.283032 Eh
Sum of electronic and thermal Enthalpies -1502.282087 Eh
Sum of electronic and thermal Free Energies -1502.333149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4803 3.1508 0.0001 4.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9985 -88.5867 -92.8108 -6.7557 -0.0012 -0.0003

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