GENERAL INFO

Title: 000028103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18081
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: -768.970127000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2111 1.9470 0.8666 6.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8946 -83.2142 -95.8569 -7.3852 2.0532 -1.2409

JOB |

Energies

Energy Value Units
SCF Done: -768.970129497 Eh
Zero-point correction 0.205628 Eh
Thermal correction to Energy 0.221011 Eh
Thermal correction to Enthalpy 0.221955 Eh
Thermal correction to Gibbs Free Energy 0.161434 Eh
Sum of electronic and zero-point Energies -768.764501 Eh
Sum of electronic and thermal Energies -768.749119 Eh
Sum of electronic and thermal Enthalpies -768.748175 Eh
Sum of electronic and thermal Free Energies -768.808696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1872 2.1662 0.3861 6.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6360 -85.4100 -93.2410 -6.5209 6.4746 -4.4903

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