GENERAL INFO

Title: 000004690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 2 N 2 O 3
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: -1600.82742325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5823 -2.4465 -0.0012 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5842 -113.6101 -105.3976 -4.7501 0.0164 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -1600.82741630 Eh
Zero-point correction 0.140464 Eh
Thermal correction to Energy 0.154415 Eh
Thermal correction to Enthalpy 0.155359 Eh
Thermal correction to Gibbs Free Energy 0.097843 Eh
Sum of electronic and zero-point Energies -1600.686953 Eh
Sum of electronic and thermal Energies -1600.673002 Eh
Sum of electronic and thermal Enthalpies -1600.672057 Eh
Sum of electronic and thermal Free Energies -1600.729573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7406 -2.2681 0.0007 3.5574

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0361 -113.8587 -105.3980 -5.5377 0.0195 -0.0027

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