GENERAL INFO

Title: 000234336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6O
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: -714.855444288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7658 5.4175 0.5054 5.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8933 -88.7005 -88.2817 -0.3835 -0.8067 -0.7640

JOB |

Energies

Energy Value Units
SCF Done: -714.855448001 Eh
Zero-point correction 0.210848 Eh
Thermal correction to Energy 0.225406 Eh
Thermal correction to Enthalpy 0.226350 Eh
Thermal correction to Gibbs Free Energy 0.167367 Eh
Sum of electronic and zero-point Energies -714.644600 Eh
Sum of electronic and thermal Energies -714.630042 Eh
Sum of electronic and thermal Enthalpies -714.629098 Eh
Sum of electronic and thermal Free Energies -714.688081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 5.4545 0.2698 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9853 -88.9624 -88.2225 -0.8749 -0.7971 -0.7935

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