GENERAL INFO

Title: 000011849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -758.267848829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0188 4.3676 -0.0916 4.3686

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7095 -78.9276 -90.9942 -0.0622 -0.0599 -3.9615

JOB |

Energies

Energy Value Units
SCF Done: -758.267845523 Eh
Zero-point correction 0.182797 Eh
Thermal correction to Energy 0.197632 Eh
Thermal correction to Enthalpy 0.198577 Eh
Thermal correction to Gibbs Free Energy 0.140795 Eh
Sum of electronic and zero-point Energies -758.085048 Eh
Sum of electronic and thermal Energies -758.070213 Eh
Sum of electronic and thermal Enthalpies -758.069269 Eh
Sum of electronic and thermal Free Energies -758.127050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 4.3595 -0.2854 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7104 -79.2426 -90.6104 -0.0043 -0.0045 -4.5462

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