GENERAL INFO

Title: 000108010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 2
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: -589.697609664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6199 4.4026 -0.9601 4.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2065 -68.4986 -76.1591 -9.0155 1.1023 1.1919

JOB |

Energies

Energy Value Units
SCF Done: -589.697607297 Eh
Zero-point correction 0.226313 Eh
Thermal correction to Energy 0.241036 Eh
Thermal correction to Enthalpy 0.241980 Eh
Thermal correction to Gibbs Free Energy 0.182269 Eh
Sum of electronic and zero-point Energies -589.471294 Eh
Sum of electronic and thermal Energies -589.456571 Eh
Sum of electronic and thermal Enthalpies -589.455627 Eh
Sum of electronic and thermal Free Energies -589.515339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6194 4.4181 -0.8871 4.7884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3645 -68.6305 -76.1765 -8.7801 0.9454 1.4675

Report data Creative Commons License
This HTML file Creative Commons License