GENERAL INFO

Title: 000288314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.207424029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4681 1.6418 -2.9697 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3476 -63.9779 -73.2833 7.9624 -9.5253 0.2348

JOB |

Energies

Energy Value Units
SCF Done: -550.207437335 Eh
Zero-point correction 0.185149 Eh
Thermal correction to Energy 0.197134 Eh
Thermal correction to Enthalpy 0.198078 Eh
Thermal correction to Gibbs Free Energy 0.145783 Eh
Sum of electronic and zero-point Energies -550.022289 Eh
Sum of electronic and thermal Energies -550.010304 Eh
Sum of electronic and thermal Enthalpies -550.009359 Eh
Sum of electronic and thermal Free Energies -550.061655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5487 1.3100 3.0650 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4905 -64.4130 -73.7010 -6.6642 -9.4329 0.1389

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