GENERAL INFO

Title: 000225040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O4
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: -883.773828286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5235 1.2450 -0.0024 1.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9564 -96.4658 -99.2540 5.7872 -0.0233 -0.1327

JOB |

Energies

Energy Value Units
SCF Done: -883.773834453 Eh
Zero-point correction 0.184033 Eh
Thermal correction to Energy 0.198661 Eh
Thermal correction to Enthalpy 0.199605 Eh
Thermal correction to Gibbs Free Energy 0.142119 Eh
Sum of electronic and zero-point Energies -883.589802 Eh
Sum of electronic and thermal Energies -883.575173 Eh
Sum of electronic and thermal Enthalpies -883.574229 Eh
Sum of electronic and thermal Free Energies -883.631716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5016 1.2541 -0.0064 1.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7565 -96.7226 -99.2531 6.1488 -0.0465 -0.1400

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