GENERAL INFO

Title: 000179374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -658.390684315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3243 3.5626 1.6466 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9780 -93.6725 -82.1676 3.0451 -5.3640 -4.9298

JOB |

Energies

Energy Value Units
SCF Done: -658.390664162 Eh
Zero-point correction 0.173336 Eh
Thermal correction to Energy 0.185808 Eh
Thermal correction to Enthalpy 0.186753 Eh
Thermal correction to Gibbs Free Energy 0.134273 Eh
Sum of electronic and zero-point Energies -658.217328 Eh
Sum of electronic and thermal Energies -658.204856 Eh
Sum of electronic and thermal Enthalpies -658.203912 Eh
Sum of electronic and thermal Free Energies -658.256391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3103 3.6542 1.4554 4.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4670 -93.9738 -82.2561 2.0947 -4.2536 -4.3814

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