GENERAL INFO

Title: 000160696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.049264340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0380 -6.1328 -1.6028 6.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0125 -97.3431 -101.5096 -14.3971 0.5869 8.1897

JOB |

Energies

Energy Value Units
SCF Done: -890.049248886 Eh
Zero-point correction 0.230954 Eh
Thermal correction to Energy 0.246838 Eh
Thermal correction to Enthalpy 0.247782 Eh
Thermal correction to Gibbs Free Energy 0.188143 Eh
Sum of electronic and zero-point Energies -889.818295 Eh
Sum of electronic and thermal Energies -889.802411 Eh
Sum of electronic and thermal Enthalpies -889.801467 Eh
Sum of electronic and thermal Free Energies -889.861106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7416 5.7986 -2.1447 6.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7789 -102.5862 -100.3470 -13.5352 0.5620 -6.7313

Report data Creative Commons License
This HTML file Creative Commons License