GENERAL INFO

Title: 000220331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133512
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: -701.481141008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0220 1.8410 -0.2258 4.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1425 -79.2640 -91.0662 -0.1699 -1.0822 2.8622

JOB |

Energies

Energy Value Units
SCF Done: -701.481125732 Eh
Zero-point correction 0.199248 Eh
Thermal correction to Energy 0.213165 Eh
Thermal correction to Enthalpy 0.214110 Eh
Thermal correction to Gibbs Free Energy 0.157319 Eh
Sum of electronic and zero-point Energies -701.281878 Eh
Sum of electronic and thermal Energies -701.267960 Eh
Sum of electronic and thermal Enthalpies -701.267016 Eh
Sum of electronic and thermal Free Energies -701.323806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1733 1.4825 0.0129 4.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7053 -78.5072 -91.3717 -1.4564 0.0608 0.0485

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