GENERAL INFO

Title: 000298472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O2
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: -586.059244466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2756 0.5002 0.0581 4.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3744 -60.4170 -70.9591 -3.7634 0.1641 0.2424

JOB |

Energies

Energy Value Units
SCF Done: -586.059245144 Eh
Zero-point correction 0.159500 Eh
Thermal correction to Energy 0.170913 Eh
Thermal correction to Enthalpy 0.171857 Eh
Thermal correction to Gibbs Free Energy 0.120165 Eh
Sum of electronic and zero-point Energies -585.899745 Eh
Sum of electronic and thermal Energies -585.888332 Eh
Sum of electronic and thermal Enthalpies -585.887388 Eh
Sum of electronic and thermal Free Energies -585.939080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2735 0.5208 0.0035 4.3051

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1422 -60.3803 -70.9603 -3.6774 0.0095 0.0016

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