GENERAL INFO

Title: 000109100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 7 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: -768.920199117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2566 2.6554 -1.0485 12.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1083 -78.8864 -95.8988 -23.3125 -9.0652 0.5113

JOB |

Energies

Energy Value Units
SCF Done: -768.920200935 Eh
Zero-point correction 0.204451 Eh
Thermal correction to Energy 0.220273 Eh
Thermal correction to Enthalpy 0.221218 Eh
Thermal correction to Gibbs Free Energy 0.159908 Eh
Sum of electronic and zero-point Energies -768.715750 Eh
Sum of electronic and thermal Energies -768.699927 Eh
Sum of electronic and thermal Enthalpies -768.698983 Eh
Sum of electronic and thermal Free Energies -768.760293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2450 -2.5842 1.3238 12.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8448 -78.5441 -96.1974 23.3369 6.2377 0.7917

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