GENERAL INFO

Title: 000167491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -682.125412669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9591 -0.4658 -0.8209 1.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2675 -84.3159 -80.4355 10.1596 -1.1660 -4.5853

JOB |

Energies

Energy Value Units
SCF Done: -682.125414517 Eh
Zero-point correction 0.161127 Eh
Thermal correction to Energy 0.172841 Eh
Thermal correction to Enthalpy 0.173785 Eh
Thermal correction to Gibbs Free Energy 0.122588 Eh
Sum of electronic and zero-point Energies -681.964287 Eh
Sum of electronic and thermal Energies -681.952574 Eh
Sum of electronic and thermal Enthalpies -681.951630 Eh
Sum of electronic and thermal Free Energies -682.002827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9652 0.4245 0.8360 1.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4526 -83.3933 -81.0926 -10.2736 0.4570 -4.9524

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