GENERAL INFO

Title: 000025560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 2 O 4
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: -683.059738467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4821 1.0145 -0.7891 4.6627

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2613 -112.7850 -81.8626 -7.9747 0.4134 -9.5049

JOB |

Energies

Energy Value Units
SCF Done: -683.059637539 Eh
Zero-point correction 0.184305 Eh
Thermal correction to Energy 0.197230 Eh
Thermal correction to Enthalpy 0.198175 Eh
Thermal correction to Gibbs Free Energy 0.143822 Eh
Sum of electronic and zero-point Energies -682.875332 Eh
Sum of electronic and thermal Energies -682.862407 Eh
Sum of electronic and thermal Enthalpies -682.861463 Eh
Sum of electronic and thermal Free Energies -682.915816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6401 -0.9614 -0.7939 3.8477

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6018 -116.0242 -79.8417 -7.3953 -4.9794 0.0425

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