GENERAL INFO

Title: 000107787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2
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: -532.016830660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7245 2.7311 -1.6855 9.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5707 -62.5592 -65.5502 -7.3165 0.8079 0.7318

JOB |

Energies

Energy Value Units
SCF Done: -532.016792217 Eh
Zero-point correction 0.165871 Eh
Thermal correction to Energy 0.176998 Eh
Thermal correction to Enthalpy 0.177942 Eh
Thermal correction to Gibbs Free Energy 0.128448 Eh
Sum of electronic and zero-point Energies -531.850922 Eh
Sum of electronic and thermal Energies -531.839794 Eh
Sum of electronic and thermal Enthalpies -531.838850 Eh
Sum of electronic and thermal Free Energies -531.888344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9219 2.5986 0.2650 9.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4807 -61.9985 -65.4012 6.4094 -2.2497 -0.4451

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