GENERAL INFO

Title: 000249645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O4
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: -1156.45612800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5835 3.6692 0.1903 5.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4177 -80.4349 -87.2649 5.6024 0.7535 1.9797

JOB |

Energies

Energy Value Units
SCF Done: -1156.45612408 Eh
Zero-point correction 0.130099 Eh
Thermal correction to Energy 0.143722 Eh
Thermal correction to Enthalpy 0.144666 Eh
Thermal correction to Gibbs Free Energy 0.088888 Eh
Sum of electronic and zero-point Energies -1156.326025 Eh
Sum of electronic and thermal Energies -1156.312402 Eh
Sum of electronic and thermal Enthalpies -1156.311458 Eh
Sum of electronic and thermal Free Energies -1156.367237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5216 4.6977 0.1874 5.8741

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1757 -86.4859 -87.2764 10.9717 1.2185 1.6482

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