GENERAL INFO

Title: 000189303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 O 1
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: -550.149775530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4216 -3.5598 0.6967 3.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0482 -63.8792 -71.9423 2.8833 -2.1096 -0.5623

JOB |

Energies

Energy Value Units
SCF Done: -550.149774707 Eh
Zero-point correction 0.182083 Eh
Thermal correction to Energy 0.193253 Eh
Thermal correction to Enthalpy 0.194197 Eh
Thermal correction to Gibbs Free Energy 0.144431 Eh
Sum of electronic and zero-point Energies -549.967692 Eh
Sum of electronic and thermal Energies -549.956522 Eh
Sum of electronic and thermal Enthalpies -549.955578 Eh
Sum of electronic and thermal Free Energies -550.005343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2968 3.5987 -0.5437 3.6516

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8932 -64.7792 -71.5689 -4.0583 -0.1105 -1.1466

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