GENERAL INFO

Title: 000133759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 3
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: -740.951900460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3528 -0.4848 -2.5825 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2827 -99.9989 -91.0308 9.5850 -2.0954 1.4367

JOB |

Energies

Energy Value Units
SCF Done: -740.951954304 Eh
Zero-point correction 0.242933 Eh
Thermal correction to Energy 0.258433 Eh
Thermal correction to Enthalpy 0.259377 Eh
Thermal correction to Gibbs Free Energy 0.200689 Eh
Sum of electronic and zero-point Energies -740.709021 Eh
Sum of electronic and thermal Energies -740.693522 Eh
Sum of electronic and thermal Enthalpies -740.692577 Eh
Sum of electronic and thermal Free Energies -740.751265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3846 0.3468 2.5256 6.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6040 -101.8723 -90.9005 -5.6753 -2.3319 -1.3565

Report data Creative Commons License
This HTML file Creative Commons License