GENERAL INFO

Title: 000124353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90852
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: -683.219165594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5622 -1.7007 -1.0554 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0684 -87.7917 -78.9135 13.4328 7.8468 -1.7677

JOB |

Energies

Energy Value Units
SCF Done: -683.219139310 Eh
Zero-point correction 0.180779 Eh
Thermal correction to Energy 0.194088 Eh
Thermal correction to Enthalpy 0.195032 Eh
Thermal correction to Gibbs Free Energy 0.138504 Eh
Sum of electronic and zero-point Energies -683.038361 Eh
Sum of electronic and thermal Energies -683.025051 Eh
Sum of electronic and thermal Enthalpies -683.024107 Eh
Sum of electronic and thermal Free Energies -683.080635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5749 -1.9422 0.4130 3.2516

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7609 -84.2495 -81.1943 14.0276 -5.6467 2.8339

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