GENERAL INFO

Title: 000227468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O
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: -581.054199492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5131 -8.9712 -0.1420 13.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6325 -65.0437 -71.4255 -12.7291 -1.3354 -1.1149

JOB |

Energies

Energy Value Units
SCF Done: -581.054205908 Eh
Zero-point correction 0.138966 Eh
Thermal correction to Energy 0.149645 Eh
Thermal correction to Enthalpy 0.150589 Eh
Thermal correction to Gibbs Free Energy 0.102893 Eh
Sum of electronic and zero-point Energies -580.915240 Eh
Sum of electronic and thermal Energies -580.904561 Eh
Sum of electronic and thermal Enthalpies -580.903617 Eh
Sum of electronic and thermal Free Energies -580.951313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2278 9.2646 -0.1255 13.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3251 -66.4095 -71.3560 13.5647 1.2941 -0.9398

Report data Creative Commons License
This HTML file Creative Commons License