GENERAL INFO

Title: 000187842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 3 O 3
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: -620.806241672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8393 4.5776 -0.1069 4.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3726 -68.9587 -70.4717 8.4290 -0.3315 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -620.806232117 Eh
Zero-point correction 0.116067 Eh
Thermal correction to Energy 0.125625 Eh
Thermal correction to Enthalpy 0.126569 Eh
Thermal correction to Gibbs Free Energy 0.081270 Eh
Sum of electronic and zero-point Energies -620.690165 Eh
Sum of electronic and thermal Energies -620.680607 Eh
Sum of electronic and thermal Enthalpies -620.679663 Eh
Sum of electronic and thermal Free Energies -620.724962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5920 -4.6706 0.0051 4.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1835 -68.6335 -70.4622 8.5217 0.0104 -0.0091

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