GENERAL INFO

Title: 000227748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142937
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: -773.792604471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0273 3.4672 -0.1779 4.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4250 -79.0002 -102.2778 -1.3353 -0.4560 -1.6573

JOB |

Energies

Energy Value Units
SCF Done: -773.792609180 Eh
Zero-point correction 0.213512 Eh
Thermal correction to Energy 0.228226 Eh
Thermal correction to Enthalpy 0.229170 Eh
Thermal correction to Gibbs Free Energy 0.170746 Eh
Sum of electronic and zero-point Energies -773.579097 Eh
Sum of electronic and thermal Energies -773.564383 Eh
Sum of electronic and thermal Enthalpies -773.563439 Eh
Sum of electronic and thermal Free Energies -773.621863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0651 3.4384 -0.0045 4.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2701 -79.2801 -102.3818 -0.9148 -0.1005 -0.0010

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