GENERAL INFO

Title: 000152146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 8
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: -749.034002335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5054 -5.0425 -1.3919 10.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3054 -90.7119 -97.3497 17.7898 -10.4782 1.6854

JOB |

Energies

Energy Value Units
SCF Done: -749.033987548 Eh
Zero-point correction 0.216090 Eh
Thermal correction to Energy 0.231921 Eh
Thermal correction to Enthalpy 0.232865 Eh
Thermal correction to Gibbs Free Energy 0.172216 Eh
Sum of electronic and zero-point Energies -748.817898 Eh
Sum of electronic and thermal Energies -748.802067 Eh
Sum of electronic and thermal Enthalpies -748.801123 Eh
Sum of electronic and thermal Free Energies -748.861771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6780 4.8372 0.8081 10.8497

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3091 -88.8503 -98.2851 -18.0859 8.8168 1.8183

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