GENERAL INFO

Title: 000248387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150589
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: -550.210624888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6285 -8.2864 1.4709 9.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6572 -78.1205 -71.8222 6.2118 -4.0154 2.6735

JOB |

Energies

Energy Value Units
SCF Done: -550.210615276 Eh
Zero-point correction 0.182915 Eh
Thermal correction to Energy 0.195533 Eh
Thermal correction to Enthalpy 0.196477 Eh
Thermal correction to Gibbs Free Energy 0.143354 Eh
Sum of electronic and zero-point Energies -550.027700 Eh
Sum of electronic and thermal Energies -550.015082 Eh
Sum of electronic and thermal Enthalpies -550.014138 Eh
Sum of electronic and thermal Free Energies -550.067262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7004 -8.7519 0.3195 9.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7849 -77.6253 -71.3123 8.4591 -3.0856 1.4729

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