GENERAL INFO

Title: 000268719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.129121883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7997 -0.0326 0.9457 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6846 -73.6853 -68.4949 -7.0075 -4.0204 1.1023

JOB |

Energies

Energy Value Units
SCF Done: -550.129123075 Eh
Zero-point correction 0.183606 Eh
Thermal correction to Energy 0.194636 Eh
Thermal correction to Enthalpy 0.195581 Eh
Thermal correction to Gibbs Free Energy 0.145090 Eh
Sum of electronic and zero-point Energies -549.945517 Eh
Sum of electronic and thermal Energies -549.934487 Eh
Sum of electronic and thermal Enthalpies -549.933542 Eh
Sum of electronic and thermal Free Energies -549.984033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7526 -0.8325 0.6078 2.0332

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5226 -70.6439 -72.6781 0.0817 -5.9805 -2.9333

Report data Creative Commons License
This HTML file Creative Commons License