GENERAL INFO

Title: 000292280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O4
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: -775.640981343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3046 3.7444 -0.2666 5.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1273 -85.8986 -87.5318 23.0583 -1.1183 -0.2186

JOB |

Energies

Energy Value Units
SCF Done: -775.641003814 Eh
Zero-point correction 0.195118 Eh
Thermal correction to Energy 0.210769 Eh
Thermal correction to Enthalpy 0.211713 Eh
Thermal correction to Gibbs Free Energy 0.149824 Eh
Sum of electronic and zero-point Energies -775.445886 Eh
Sum of electronic and thermal Energies -775.430235 Eh
Sum of electronic and thermal Enthalpies -775.429291 Eh
Sum of electronic and thermal Free Energies -775.491180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6301 3.4397 0.0762 5.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6640 -89.7964 -87.5640 -23.1566 -0.1141 -0.4253

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