GENERAL INFO

Title: 000241981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N8O
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: -783.894237323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6637 4.4507 -0.0051 4.7515

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2994 -74.3111 -95.8067 3.1833 -0.0433 -0.2569

JOB |

Energies

Energy Value Units
SCF Done: -783.894239816 Eh
Zero-point correction 0.174965 Eh
Thermal correction to Energy 0.188283 Eh
Thermal correction to Enthalpy 0.189228 Eh
Thermal correction to Gibbs Free Energy 0.135626 Eh
Sum of electronic and zero-point Energies -783.719275 Eh
Sum of electronic and thermal Energies -783.705956 Eh
Sum of electronic and thermal Enthalpies -783.705012 Eh
Sum of electronic and thermal Free Energies -783.758614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6500 4.4558 0.0008 4.7514

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1780 -74.6057 -95.8082 3.1196 -0.0007 0.0013

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