GENERAL INFO

Title: 000128656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5 O 1
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: -697.626134836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5847 3.5477 -0.2740 3.6059

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2251 -89.9502 -86.3098 -11.6382 -6.7856 1.6394

JOB |

Energies

Energy Value Units
SCF Done: -697.626143316 Eh
Zero-point correction 0.201557 Eh
Thermal correction to Energy 0.215222 Eh
Thermal correction to Enthalpy 0.216166 Eh
Thermal correction to Gibbs Free Energy 0.159074 Eh
Sum of electronic and zero-point Energies -697.424586 Eh
Sum of electronic and thermal Energies -697.410921 Eh
Sum of electronic and thermal Enthalpies -697.409977 Eh
Sum of electronic and thermal Free Energies -697.467069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7569 3.4717 -0.6124 3.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9454 -88.4458 -86.9572 -12.0089 -5.5376 2.1095

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