GENERAL INFO

Title: 000250735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O2
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: -665.855720960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1388 2.9887 0.4788 6.8445

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8832 -78.5942 -86.1413 -10.2555 2.3187 3.2951

JOB |

Energies

Energy Value Units
SCF Done: -665.855671449 Eh
Zero-point correction 0.239762 Eh
Thermal correction to Energy 0.254423 Eh
Thermal correction to Enthalpy 0.255367 Eh
Thermal correction to Gibbs Free Energy 0.198703 Eh
Sum of electronic and zero-point Energies -665.615909 Eh
Sum of electronic and thermal Energies -665.601249 Eh
Sum of electronic and thermal Enthalpies -665.600305 Eh
Sum of electronic and thermal Free Energies -665.656968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2760 2.6287 -0.7392 6.8443

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9357 -79.6427 -86.3610 10.8600 2.3057 -3.9267

Report data Creative Commons License
This HTML file Creative Commons License