GENERAL INFO

Title: 000096425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 3 O 5
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: -1727.73720137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7151 -1.3284 1.4274 5.1024

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5933 -135.3570 -112.4407 -1.0626 -3.6493 1.6491

JOB |

Energies

Energy Value Units
SCF Done: -1727.73722158 Eh
Zero-point correction 0.107302 Eh
Thermal correction to Energy 0.123101 Eh
Thermal correction to Enthalpy 0.124046 Eh
Thermal correction to Gibbs Free Energy 0.061250 Eh
Sum of electronic and zero-point Energies -1727.629920 Eh
Sum of electronic and thermal Energies -1727.614120 Eh
Sum of electronic and thermal Enthalpies -1727.613176 Eh
Sum of electronic and thermal Free Energies -1727.675971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8751 1.1809 0.9374 5.1029

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5850 -135.6014 -113.0822 -3.1446 2.0549 -0.4871

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