GENERAL INFO

Title: 000258953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.064720584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5521 -0.2725 -0.1926 5.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1062 -60.8694 -70.6209 -4.0061 -11.0592 -0.7682

JOB |

Energies

Energy Value Units
SCF Done: -586.064718694 Eh
Zero-point correction 0.159494 Eh
Thermal correction to Energy 0.170932 Eh
Thermal correction to Enthalpy 0.171876 Eh
Thermal correction to Gibbs Free Energy 0.120448 Eh
Sum of electronic and zero-point Energies -585.905225 Eh
Sum of electronic and thermal Energies -585.893787 Eh
Sum of electronic and thermal Enthalpies -585.892842 Eh
Sum of electronic and thermal Free Energies -585.944270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5060 0.4957 0.6113 5.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3674 -60.9406 -73.4180 -4.1142 12.5985 2.3108

Report data Creative Commons License
This HTML file Creative Commons License