GENERAL INFO

Title: 000236838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O3
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: -809.796439908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5963 -2.1873 0.6039 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2710 -102.2812 -89.4399 5.2826 2.3719 1.2056

JOB |

Energies

Energy Value Units
SCF Done: -809.796425900 Eh
Zero-point correction 0.206187 Eh
Thermal correction to Energy 0.219582 Eh
Thermal correction to Enthalpy 0.220526 Eh
Thermal correction to Gibbs Free Energy 0.166271 Eh
Sum of electronic and zero-point Energies -809.590239 Eh
Sum of electronic and thermal Energies -809.576844 Eh
Sum of electronic and thermal Enthalpies -809.575899 Eh
Sum of electronic and thermal Free Energies -809.630155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4502 1.8215 1.4081 2.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3346 -99.9865 -92.2108 4.8987 -0.6572 -5.2503

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