GENERAL INFO

Title: 000245521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O2
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: -734.723707355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0025 -1.6071 -2.3019 3.4484

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4332 -82.6103 -93.3665 1.5896 -2.0366 -0.2828

JOB |

Energies

Energy Value Units
SCF Done: -734.723697229 Eh
Zero-point correction 0.200628 Eh
Thermal correction to Energy 0.215725 Eh
Thermal correction to Enthalpy 0.216669 Eh
Thermal correction to Gibbs Free Energy 0.158410 Eh
Sum of electronic and zero-point Energies -734.523069 Eh
Sum of electronic and thermal Energies -734.507972 Eh
Sum of electronic and thermal Enthalpies -734.507028 Eh
Sum of electronic and thermal Free Energies -734.565288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 -2.0914 -2.4791 3.4488

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4246 -80.6831 -94.6476 4.0505 1.3342 -0.5453

Report data Creative Commons License
This HTML file Creative Commons License