GENERAL INFO

Title: 000231497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140029
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: -550.222010016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3921 4.3850 -0.3257 4.4145

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4558 -67.3024 -73.9792 9.1413 -0.3246 0.0240

JOB |

Energies

Energy Value Units
SCF Done: -550.222000396 Eh
Zero-point correction 0.185528 Eh
Thermal correction to Energy 0.197197 Eh
Thermal correction to Enthalpy 0.198141 Eh
Thermal correction to Gibbs Free Energy 0.147196 Eh
Sum of electronic and zero-point Energies -550.036473 Eh
Sum of electronic and thermal Energies -550.024803 Eh
Sum of electronic and thermal Enthalpies -550.023859 Eh
Sum of electronic and thermal Free Energies -550.074805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3682 4.3989 0.0508 4.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6519 -67.0221 -73.9477 -8.6030 -0.0312 -0.0956

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