GENERAL INFO

Title: 000250563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.330535017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5022 -0.1128 -0.2113 2.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6106 -79.8646 -72.3834 -6.1638 -8.2874 2.4375

JOB |

Energies

Energy Value Units
SCF Done: -661.330526411 Eh
Zero-point correction 0.166934 Eh
Thermal correction to Energy 0.179312 Eh
Thermal correction to Enthalpy 0.180256 Eh
Thermal correction to Gibbs Free Energy 0.126496 Eh
Sum of electronic and zero-point Energies -661.163592 Eh
Sum of electronic and thermal Energies -661.151215 Eh
Sum of electronic and thermal Enthalpies -661.150271 Eh
Sum of electronic and thermal Free Energies -661.204031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4929 -0.1433 -0.2872 2.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1673 -80.1643 -72.7393 -6.0364 -8.7240 1.9361

Report data Creative Commons License
This HTML file Creative Commons License