GENERAL INFO

Title: 000140177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 5
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: -622.448117773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5602 1.9641 0.0772 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2878 -88.8019 -80.8473 -3.7659 -0.1269 -0.0428

JOB |

Energies

Energy Value Units
SCF Done: -622.448121468 Eh
Zero-point correction 0.198405 Eh
Thermal correction to Energy 0.208611 Eh
Thermal correction to Enthalpy 0.209555 Eh
Thermal correction to Gibbs Free Energy 0.161454 Eh
Sum of electronic and zero-point Energies -622.249717 Eh
Sum of electronic and thermal Energies -622.239511 Eh
Sum of electronic and thermal Enthalpies -622.238567 Eh
Sum of electronic and thermal Free Energies -622.286668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5650 -1.9546 0.1339 3.2277

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0132 -88.9139 -80.8587 -3.3902 0.2126 0.2990

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