GENERAL INFO

Title: 000253221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O
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: -605.468094738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1693 10.7455 0.0068 11.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9599 -82.6158 -78.6708 -10.7800 0.0110 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -605.468095639 Eh
Zero-point correction 0.197268 Eh
Thermal correction to Energy 0.210395 Eh
Thermal correction to Enthalpy 0.211339 Eh
Thermal correction to Gibbs Free Energy 0.157708 Eh
Sum of electronic and zero-point Energies -605.270827 Eh
Sum of electronic and thermal Energies -605.257701 Eh
Sum of electronic and thermal Enthalpies -605.256756 Eh
Sum of electronic and thermal Free Energies -605.310388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9757 -10.8007 -0.0054 11.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0972 -84.7574 -78.6709 -11.5477 -0.0175 -0.0243

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