GENERAL INFO

Title: 000125169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 5 O 2
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: -733.543811860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1709 0.5753 1.3449 11.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2552 -88.4373 -85.8482 -5.6594 -5.9216 -6.4279

JOB |

Energies

Energy Value Units
SCF Done: -733.543807491 Eh
Zero-point correction 0.178926 Eh
Thermal correction to Energy 0.191389 Eh
Thermal correction to Enthalpy 0.192333 Eh
Thermal correction to Gibbs Free Energy 0.139056 Eh
Sum of electronic and zero-point Energies -733.364881 Eh
Sum of electronic and thermal Energies -733.352418 Eh
Sum of electronic and thermal Enthalpies -733.351474 Eh
Sum of electronic and thermal Free Energies -733.404752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1152 -0.3078 -1.8132 11.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3315 -88.4589 -85.8386 7.4972 5.4610 -6.7833

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