GENERAL INFO

Title: 000222957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O3
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: -645.125170957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7611 3.9506 -0.5597 5.4833

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0158 -80.0337 -75.1487 -7.6014 4.1932 0.8900

JOB |

Energies

Energy Value Units
SCF Done: -645.125138525 Eh
Zero-point correction 0.175182 Eh
Thermal correction to Energy 0.187705 Eh
Thermal correction to Enthalpy 0.188649 Eh
Thermal correction to Gibbs Free Energy 0.134798 Eh
Sum of electronic and zero-point Energies -644.949957 Eh
Sum of electronic and thermal Energies -644.937434 Eh
Sum of electronic and thermal Enthalpies -644.936489 Eh
Sum of electronic and thermal Free Energies -644.990340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5360 4.1004 -0.8650 5.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7102 -78.5059 -75.4726 7.6954 0.4429 2.5160

Report data Creative Commons License
This HTML file Creative Commons License