GENERAL INFO

Title: 000133796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -683.216394215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2666 4.0340 0.2310 4.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0916 -82.9889 -81.8087 7.6491 7.1477 2.2056

JOB |

Energies

Energy Value Units
SCF Done: -683.216420398 Eh
Zero-point correction 0.179545 Eh
Thermal correction to Energy 0.193121 Eh
Thermal correction to Enthalpy 0.194066 Eh
Thermal correction to Gibbs Free Energy 0.136552 Eh
Sum of electronic and zero-point Energies -683.036876 Eh
Sum of electronic and thermal Energies -683.023299 Eh
Sum of electronic and thermal Enthalpies -683.022355 Eh
Sum of electronic and thermal Free Energies -683.079869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5292 -3.8815 -0.0567 4.6331

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0696 -81.7691 -82.4810 8.0265 -6.1909 -2.5366

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