GENERAL INFO

Title: 000266962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2
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: -625.375914446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9607 -5.9152 1.4299 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8331 -80.5913 -79.4494 -11.8610 -1.2778 -2.9100

JOB |

Energies

Energy Value Units
SCF Done: -625.375823116 Eh
Zero-point correction 0.191160 Eh
Thermal correction to Energy 0.202634 Eh
Thermal correction to Enthalpy 0.203578 Eh
Thermal correction to Gibbs Free Energy 0.153181 Eh
Sum of electronic and zero-point Energies -625.184663 Eh
Sum of electronic and thermal Energies -625.173189 Eh
Sum of electronic and thermal Enthalpies -625.172245 Eh
Sum of electronic and thermal Free Energies -625.222642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5400 -5.7773 2.0707 6.1609

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0519 -82.6438 -79.0268 -11.4258 -1.6660 -1.4265

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