GENERAL INFO

Title: 000235918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O
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: -510.886047367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3563 1.1055 -0.7015 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3609 -64.8620 -64.6830 17.7081 -3.5279 4.5271

JOB |

Energies

Energy Value Units
SCF Done: -510.886084453 Eh
Zero-point correction 0.154995 Eh
Thermal correction to Energy 0.165431 Eh
Thermal correction to Enthalpy 0.166375 Eh
Thermal correction to Gibbs Free Energy 0.117235 Eh
Sum of electronic and zero-point Energies -510.731090 Eh
Sum of electronic and thermal Energies -510.720653 Eh
Sum of electronic and thermal Enthalpies -510.719709 Eh
Sum of electronic and thermal Free Energies -510.768849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5821 -0.8786 0.5283 1.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9600 -60.2017 -63.8168 -15.0192 1.2997 1.7586

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