GENERAL INFO

Title: 000287326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O3
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: -738.473029428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9614 -2.6653 0.3262 4.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8108 -98.1064 -86.4348 12.6144 -3.3624 3.3276

JOB |

Energies

Energy Value Units
SCF Done: -738.472962314 Eh
Zero-point correction 0.199082 Eh
Thermal correction to Energy 0.213485 Eh
Thermal correction to Enthalpy 0.214429 Eh
Thermal correction to Gibbs Free Energy 0.155870 Eh
Sum of electronic and zero-point Energies -738.273880 Eh
Sum of electronic and thermal Energies -738.259478 Eh
Sum of electronic and thermal Enthalpies -738.258533 Eh
Sum of electronic and thermal Free Energies -738.317092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0826 -2.4850 -0.2403 4.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6025 -99.1775 -85.9737 -12.7794 -2.5026 -2.4698

Report data Creative Commons License
This HTML file Creative Commons License