GENERAL INFO

Title: 000096933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63863
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: -550.234397445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3982 -5.7908 0.7993 6.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3779 -69.1644 -74.0618 -4.8024 2.8635 0.5840

JOB |

Energies

Energy Value Units
SCF Done: -550.234395149 Eh
Zero-point correction 0.184645 Eh
Thermal correction to Energy 0.197052 Eh
Thermal correction to Enthalpy 0.197996 Eh
Thermal correction to Gibbs Free Energy 0.145046 Eh
Sum of electronic and zero-point Energies -550.049750 Eh
Sum of electronic and thermal Energies -550.037343 Eh
Sum of electronic and thermal Enthalpies -550.036399 Eh
Sum of electronic and thermal Free Energies -550.089349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3292 5.8221 0.7758 6.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2007 -69.7866 -74.1647 -4.6805 -2.7609 -0.9857

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