GENERAL INFO

Title: 000043152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.672539531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2647 1.3690 0.8941 7.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0253 -90.7081 -95.5195 -2.8371 -0.9244 3.5991

JOB |

Energies

Energy Value Units
SCF Done: -740.672522285 Eh
Zero-point correction 0.225223 Eh
Thermal correction to Energy 0.241365 Eh
Thermal correction to Enthalpy 0.242309 Eh
Thermal correction to Gibbs Free Energy 0.179701 Eh
Sum of electronic and zero-point Energies -740.447299 Eh
Sum of electronic and thermal Energies -740.431157 Eh
Sum of electronic and thermal Enthalpies -740.430213 Eh
Sum of electronic and thermal Free Energies -740.492822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2708 -1.6062 0.0016 7.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1754 -88.7701 -97.4526 -3.1353 0.0156 0.0180

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