GENERAL INFO

Title: 000027919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -588.195114151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5269 -3.8542 0.3056 3.9021

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4348 -85.1076 -70.2436 16.1831 9.4212 -0.1325

JOB |

Energies

Energy Value Units
SCF Done: -588.195118318 Eh
Zero-point correction 0.191091 Eh
Thermal correction to Energy 0.202243 Eh
Thermal correction to Enthalpy 0.203188 Eh
Thermal correction to Gibbs Free Energy 0.152647 Eh
Sum of electronic and zero-point Energies -588.004027 Eh
Sum of electronic and thermal Energies -587.992875 Eh
Sum of electronic and thermal Enthalpies -587.991931 Eh
Sum of electronic and thermal Free Energies -588.042472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0105 3.2318 2.1864 3.9019

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5837 -77.9441 -74.2582 17.6692 -0.9000 -5.5717

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