GENERAL INFO

Title: 000280148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O2
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: -624.099982636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8556 1.8202 -0.1965 2.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5072 -87.7192 -68.7594 1.3032 -0.6757 -5.5679

JOB |

Energies

Energy Value Units
SCF Done: -624.099962349 Eh
Zero-point correction 0.163847 Eh
Thermal correction to Energy 0.176091 Eh
Thermal correction to Enthalpy 0.177035 Eh
Thermal correction to Gibbs Free Energy 0.122849 Eh
Sum of electronic and zero-point Energies -623.936116 Eh
Sum of electronic and thermal Energies -623.923871 Eh
Sum of electronic and thermal Enthalpies -623.922927 Eh
Sum of electronic and thermal Free Energies -623.977113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1545 -1.3363 -0.6052 2.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2701 -88.9460 -67.4410 -3.6075 0.4546 -1.1951

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