GENERAL INFO

Title: 000111309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -626.552253266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2612 -1.4730 3.3082 3.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8683 -66.2133 -74.1151 -7.7922 8.5279 0.4720

JOB |

Energies

Energy Value Units
SCF Done: -626.552181437 Eh
Zero-point correction 0.210790 Eh
Thermal correction to Energy 0.224717 Eh
Thermal correction to Enthalpy 0.225661 Eh
Thermal correction to Gibbs Free Energy 0.167897 Eh
Sum of electronic and zero-point Energies -626.341392 Eh
Sum of electronic and thermal Energies -626.327465 Eh
Sum of electronic and thermal Enthalpies -626.326521 Eh
Sum of electronic and thermal Free Energies -626.384285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4851 -1.6800 -3.1815 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7781 -64.4644 -75.4205 -5.5577 8.5821 3.1382

Report data Creative Commons License
This HTML file Creative Commons License