GENERAL INFO

Title: 000051679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -625.553104691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9338 -0.7027 2.0471 2.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6143 -70.3515 -79.1191 -5.4705 11.9279 4.6973

JOB |

Energies

Energy Value Units
SCF Done: -625.553070489 Eh
Zero-point correction 0.201497 Eh
Thermal correction to Energy 0.215675 Eh
Thermal correction to Enthalpy 0.216619 Eh
Thermal correction to Gibbs Free Energy 0.159332 Eh
Sum of electronic and zero-point Energies -625.351573 Eh
Sum of electronic and thermal Energies -625.337396 Eh
Sum of electronic and thermal Enthalpies -625.336452 Eh
Sum of electronic and thermal Free Energies -625.393738 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 1.6780 -1.2618 2.9022

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3369 -74.9723 -72.6488 -9.9199 9.1957 5.3650

Report data Creative Commons License
This HTML file Creative Commons License