GENERAL INFO

Title: 000160607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 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: -644.046748422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4572 -2.8453 -2.0875 3.8179

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7786 -69.7456 -75.7800 8.9341 7.0931 2.1512

JOB |

Energies

Energy Value Units
SCF Done: -644.046730807 Eh
Zero-point correction 0.154347 Eh
Thermal correction to Energy 0.166208 Eh
Thermal correction to Enthalpy 0.167152 Eh
Thermal correction to Gibbs Free Energy 0.112893 Eh
Sum of electronic and zero-point Energies -643.892383 Eh
Sum of electronic and thermal Energies -643.880523 Eh
Sum of electronic and thermal Enthalpies -643.879579 Eh
Sum of electronic and thermal Free Energies -643.933837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7716 -3.3695 -0.2925 3.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9776 -72.2135 -75.8587 12.8625 0.4284 -1.0615

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