GENERAL INFO

Title: 000288100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.588546207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1606 -0.9625 -2.7971 4.3289

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2343 -89.5272 -76.0034 4.5260 -0.1249 -15.5951

JOB |

Energies

Energy Value Units
SCF Done: -700.588531184 Eh
Zero-point correction 0.196527 Eh
Thermal correction to Energy 0.209097 Eh
Thermal correction to Enthalpy 0.210041 Eh
Thermal correction to Gibbs Free Energy 0.156543 Eh
Sum of electronic and zero-point Energies -700.392004 Eh
Sum of electronic and thermal Energies -700.379434 Eh
Sum of electronic and thermal Enthalpies -700.378490 Eh
Sum of electronic and thermal Free Energies -700.431988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5066 -0.6776 2.4457 4.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7421 -85.8412 -79.6858 -6.5216 -0.8826 15.8660

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