GENERAL INFO

Title: 000215074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O2
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: -701.493588701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9170 0.3112 -0.9851 2.1777

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3274 -92.1963 -89.3141 10.4801 -1.3114 0.6548

JOB |

Energies

Energy Value Units
SCF Done: -701.493591692 Eh
Zero-point correction 0.201329 Eh
Thermal correction to Energy 0.213859 Eh
Thermal correction to Enthalpy 0.214803 Eh
Thermal correction to Gibbs Free Energy 0.161903 Eh
Sum of electronic and zero-point Energies -701.292263 Eh
Sum of electronic and thermal Energies -701.279733 Eh
Sum of electronic and thermal Enthalpies -701.278789 Eh
Sum of electronic and thermal Free Energies -701.331688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9023 0.2861 1.0204 2.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5506 -92.5880 -89.3293 -10.3089 -1.4543 -0.4271

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