GENERAL INFO

Title: 000095802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -659.604849418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1337 1.4301 -0.0002 5.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4716 -59.0232 -83.9994 -4.3253 0.0142 0.0372

JOB |

Energies

Energy Value Units
SCF Done: -659.604861526 Eh
Zero-point correction 0.196367 Eh
Thermal correction to Energy 0.209244 Eh
Thermal correction to Enthalpy 0.210188 Eh
Thermal correction to Gibbs Free Energy 0.156626 Eh
Sum of electronic and zero-point Energies -659.408495 Eh
Sum of electronic and thermal Energies -659.395618 Eh
Sum of electronic and thermal Enthalpies -659.394674 Eh
Sum of electronic and thermal Free Energies -659.448236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1701 -1.2914 -0.0018 5.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6024 -58.7323 -83.9994 -3.5231 -0.0196 0.0036

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