GENERAL INFO

Title: 000270008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O
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: -603.028490799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4265 3.7923 0.0000 8.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4073 -68.4657 -77.7382 2.5694 0.0015 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -603.028477983 Eh
Zero-point correction 0.154797 Eh
Thermal correction to Energy 0.164742 Eh
Thermal correction to Enthalpy 0.165686 Eh
Thermal correction to Gibbs Free Energy 0.118879 Eh
Sum of electronic and zero-point Energies -602.873681 Eh
Sum of electronic and thermal Energies -602.863736 Eh
Sum of electronic and thermal Enthalpies -602.862792 Eh
Sum of electronic and thermal Free Energies -602.909599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5132 -3.6176 0.0000 8.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9169 -68.8372 -77.7381 -2.4604 -0.0007 -0.0042

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