GENERAL INFO

Title: 000215461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127374
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: -734.784191002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9545 -0.1537 -0.0331 2.9586

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4117 -89.9382 -85.3775 2.1022 0.3045 -0.8983

JOB |

Energies

Energy Value Units
SCF Done: -734.784165232 Eh
Zero-point correction 0.200985 Eh
Thermal correction to Energy 0.214663 Eh
Thermal correction to Enthalpy 0.215607 Eh
Thermal correction to Gibbs Free Energy 0.160818 Eh
Sum of electronic and zero-point Energies -734.583181 Eh
Sum of electronic and thermal Energies -734.569503 Eh
Sum of electronic and thermal Enthalpies -734.568559 Eh
Sum of electronic and thermal Free Energies -734.623347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9578 -0.0628 0.0024 2.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6572 -89.8379 -85.2064 -1.4840 0.0208 -0.0019

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