GENERAL INFO

Title: 000268720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164184
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: -550.122963412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9655 0.5064 1.5213 1.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0092 -71.8174 -70.9220 -9.8594 3.0764 0.9846

JOB |

Energies

Energy Value Units
SCF Done: -550.122970648 Eh
Zero-point correction 0.183371 Eh
Thermal correction to Energy 0.194458 Eh
Thermal correction to Enthalpy 0.195402 Eh
Thermal correction to Gibbs Free Energy 0.144719 Eh
Sum of electronic and zero-point Energies -549.939600 Eh
Sum of electronic and thermal Energies -549.928513 Eh
Sum of electronic and thermal Enthalpies -549.927568 Eh
Sum of electronic and thermal Free Energies -549.978252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0942 -1.0902 1.0572 1.8718

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1723 -71.6420 -71.9893 -7.4711 -6.4832 -1.8510

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