GENERAL INFO

Title: 000095005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -663.465276131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2625 3.6944 -5.2024 10.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9569 -76.7296 -76.0709 2.3892 -7.2365 1.2619

JOB |

Energies

Energy Value Units
SCF Done: -663.465275924 Eh
Zero-point correction 0.194955 Eh
Thermal correction to Energy 0.208835 Eh
Thermal correction to Enthalpy 0.209779 Eh
Thermal correction to Gibbs Free Energy 0.151450 Eh
Sum of electronic and zero-point Energies -663.270320 Eh
Sum of electronic and thermal Energies -663.256441 Eh
Sum of electronic and thermal Enthalpies -663.255497 Eh
Sum of electronic and thermal Free Energies -663.313825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3857 4.5539 -0.3910 10.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5326 -74.4249 -75.0352 -0.0003 0.0181 -2.3560

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