GENERAL INFO

Title: 000126900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 4
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: -697.063350581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4484 -5.0677 -0.0231 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9062 -74.8383 -77.7971 9.4778 8.1398 -1.3104

JOB |

Energies

Energy Value Units
SCF Done: -697.063324336 Eh
Zero-point correction 0.140123 Eh
Thermal correction to Energy 0.151988 Eh
Thermal correction to Enthalpy 0.152932 Eh
Thermal correction to Gibbs Free Energy 0.099498 Eh
Sum of electronic and zero-point Energies -696.923201 Eh
Sum of electronic and thermal Energies -696.911336 Eh
Sum of electronic and thermal Enthalpies -696.910392 Eh
Sum of electronic and thermal Free Energies -696.963826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7065 -4.8395 -0.6448 6.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7976 -74.2052 -77.3614 -10.6204 6.7527 1.0470

Report data Creative Commons License
This HTML file Creative Commons License