GENERAL INFO

Title: 000019052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -1155.19495641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3148 4.8321 -0.0022 5.8598

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2007 -91.4032 -85.4617 7.3154 0.0175 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1155.19494221 Eh
Zero-point correction 0.108886 Eh
Thermal correction to Energy 0.120810 Eh
Thermal correction to Enthalpy 0.121754 Eh
Thermal correction to Gibbs Free Energy 0.069674 Eh
Sum of electronic and zero-point Energies -1155.086057 Eh
Sum of electronic and thermal Energies -1155.074132 Eh
Sum of electronic and thermal Enthalpies -1155.073188 Eh
Sum of electronic and thermal Free Energies -1155.125268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0382 4.2469 0.0022 5.8603

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4877 -96.2202 -85.4617 -7.1180 0.0175 0.0023

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