GENERAL INFO

Title: 000220777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133166
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: -773.732551455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5712 0.2894 0.1971 2.5949

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2688 -99.1238 -96.5761 4.0493 1.8209 -2.6508

JOB |

Energies

Energy Value Units
SCF Done: -773.732524428 Eh
Zero-point correction 0.213518 Eh
Thermal correction to Energy 0.227945 Eh
Thermal correction to Enthalpy 0.228889 Eh
Thermal correction to Gibbs Free Energy 0.167779 Eh
Sum of electronic and zero-point Energies -773.519007 Eh
Sum of electronic and thermal Energies -773.504579 Eh
Sum of electronic and thermal Enthalpies -773.503635 Eh
Sum of electronic and thermal Free Energies -773.564745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5935 0.0370 0.0900 2.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4786 -97.7143 -96.9878 4.4216 2.7536 -2.4355

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