GENERAL INFO

Title: 000274953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.283412630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 1.5793 -3.6415 3.9728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6481 -77.1433 -80.8188 -7.6060 16.6847 3.9024

JOB |

Energies

Energy Value Units
SCF Done: -683.283401009 Eh
Zero-point correction 0.183744 Eh
Thermal correction to Energy 0.196639 Eh
Thermal correction to Enthalpy 0.197583 Eh
Thermal correction to Gibbs Free Energy 0.140928 Eh
Sum of electronic and zero-point Energies -683.099657 Eh
Sum of electronic and thermal Energies -683.086762 Eh
Sum of electronic and thermal Enthalpies -683.085818 Eh
Sum of electronic and thermal Free Energies -683.142473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3298 0.8454 3.8680 3.9730

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0932 -75.7293 -80.9442 4.3063 17.8049 -2.6198

Report data Creative Commons License
This HTML file Creative Commons License