GENERAL INFO

Title: 000058714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -665.741825797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6531 -1.8077 0.0955 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8364 -94.9631 -81.0228 7.7981 -6.4610 0.4709

JOB |

Energies

Energy Value Units
SCF Done: -665.741826746 Eh
Zero-point correction 0.236737 Eh
Thermal correction to Energy 0.252474 Eh
Thermal correction to Enthalpy 0.253418 Eh
Thermal correction to Gibbs Free Energy 0.191042 Eh
Sum of electronic and zero-point Energies -665.505090 Eh
Sum of electronic and thermal Energies -665.489353 Eh
Sum of electronic and thermal Enthalpies -665.488409 Eh
Sum of electronic and thermal Free Energies -665.550785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6477 -1.8104 -0.0804 1.9244

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5737 -95.1088 -81.0238 -7.4613 -6.3644 -0.3775

Report data Creative Commons License
This HTML file Creative Commons License