GENERAL INFO

Title: 000100396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 Cl 1 N 3 O 4
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: -1156.34513285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7922 -2.0762 0.0000 2.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6777 -101.5922 -84.1928 -19.0810 0.0114 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -1156.34509851 Eh
Zero-point correction 0.128250 Eh
Thermal correction to Energy 0.141612 Eh
Thermal correction to Enthalpy 0.142557 Eh
Thermal correction to Gibbs Free Energy 0.086252 Eh
Sum of electronic and zero-point Energies -1156.216849 Eh
Sum of electronic and thermal Energies -1156.203486 Eh
Sum of electronic and thermal Enthalpies -1156.202542 Eh
Sum of electronic and thermal Free Energies -1156.258846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9291 -2.0182 0.0005 2.2218

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7325 -104.1792 -84.1930 18.3248 -0.0009 -0.0010

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