GENERAL INFO

Title: 000000218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 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: -695.465405289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2251 9.3275 -2.9996 9.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6473 -85.9538 -82.8558 17.4338 -8.8989 2.0467

JOB |

Energies

Energy Value Units
SCF Done: -695.465397328 Eh
Zero-point correction 0.171269 Eh
Thermal correction to Energy 0.184362 Eh
Thermal correction to Enthalpy 0.185306 Eh
Thermal correction to Gibbs Free Energy 0.131746 Eh
Sum of electronic and zero-point Energies -695.294129 Eh
Sum of electronic and thermal Energies -695.281036 Eh
Sum of electronic and thermal Enthalpies -695.280091 Eh
Sum of electronic and thermal Free Energies -695.333651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6374 -9.7294 -0.4013 9.8743

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6642 -86.7612 -81.7178 21.2583 4.5832 0.8884

Report data Creative Commons License
This HTML file Creative Commons License