GENERAL INFO

Title: 000219768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128633
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: -773.721124209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 -0.8246 0.1034 2.1633

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2009 -100.9241 -95.6406 2.9246 0.6786 -0.7937

JOB |

Energies

Energy Value Units
SCF Done: -773.721115154 Eh
Zero-point correction 0.213665 Eh
Thermal correction to Energy 0.228018 Eh
Thermal correction to Enthalpy 0.228962 Eh
Thermal correction to Gibbs Free Energy 0.169516 Eh
Sum of electronic and zero-point Energies -773.507451 Eh
Sum of electronic and thermal Energies -773.493097 Eh
Sum of electronic and thermal Enthalpies -773.492153 Eh
Sum of electronic and thermal Free Energies -773.551599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9500 -0.9216 0.1646 2.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6907 -99.9950 -96.2645 -3.2289 1.7482 1.8151

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