GENERAL INFO

Title: 000254696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O3
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: -1081.46341665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9548 -3.5301 -1.3056 5.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8715 -71.4481 -80.9186 -10.3017 -0.2400 2.6478

JOB |

Energies

Energy Value Units
SCF Done: -1081.46343170 Eh
Zero-point correction 0.129418 Eh
Thermal correction to Energy 0.141041 Eh
Thermal correction to Enthalpy 0.141985 Eh
Thermal correction to Gibbs Free Energy 0.090790 Eh
Sum of electronic and zero-point Energies -1081.334014 Eh
Sum of electronic and thermal Energies -1081.322391 Eh
Sum of electronic and thermal Enthalpies -1081.321447 Eh
Sum of electronic and thermal Free Energies -1081.372642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0153 3.6991 0.0060 5.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4212 -72.1520 -81.3665 -11.4099 0.0039 0.0117

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