GENERAL INFO

Title: 000128792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -529.924383450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3418 -2.3894 -0.0001 2.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0874 -32.8751 -62.5526 6.8356 0.0025 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -529.924373223 Eh
Zero-point correction 0.132376 Eh
Thermal correction to Energy 0.142462 Eh
Thermal correction to Enthalpy 0.143407 Eh
Thermal correction to Gibbs Free Energy 0.096986 Eh
Sum of electronic and zero-point Energies -529.791997 Eh
Sum of electronic and thermal Energies -529.781911 Eh
Sum of electronic and thermal Enthalpies -529.780967 Eh
Sum of electronic and thermal Free Energies -529.827387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5251 1.9895 -0.0001 2.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6118 -31.0342 -62.5527 4.0450 -0.0020 -0.0025

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