GENERAL INFO

Title: 000108799
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85753
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: -663.371561528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 -1.0736 -0.1156 1.8169

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1054 -88.2964 -80.9746 13.0379 -8.0705 1.1606

JOB |

Energies

Energy Value Units
SCF Done: -663.371597944 Eh
Zero-point correction 0.194135 Eh
Thermal correction to Energy 0.207504 Eh
Thermal correction to Enthalpy 0.208449 Eh
Thermal correction to Gibbs Free Energy 0.151890 Eh
Sum of electronic and zero-point Energies -663.177463 Eh
Sum of electronic and thermal Energies -663.164094 Eh
Sum of electronic and thermal Enthalpies -663.163149 Eh
Sum of electronic and thermal Free Energies -663.219708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4884 -0.7876 0.6836 1.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1584 -87.3526 -82.2905 -14.2527 3.4619 2.1484

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