GENERAL INFO

Title: 000251876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N5O
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: -773.700802388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4034 5.3553 -0.0035 10.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1823 -92.1836 -102.3016 12.8009 -0.0139 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -773.700797883 Eh
Zero-point correction 0.209883 Eh
Thermal correction to Energy 0.224325 Eh
Thermal correction to Enthalpy 0.225269 Eh
Thermal correction to Gibbs Free Energy 0.165681 Eh
Sum of electronic and zero-point Energies -773.490915 Eh
Sum of electronic and thermal Energies -773.476473 Eh
Sum of electronic and thermal Enthalpies -773.475528 Eh
Sum of electronic and thermal Free Energies -773.535117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3761 5.4029 0.0007 10.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4715 -91.9688 -102.3016 12.0546 0.0039 -0.0018

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