GENERAL INFO

Title: 000219743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O
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: -565.044518706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8724 -1.2234 0.2860 4.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9403 -82.2614 -71.0091 -13.2627 -1.2481 -3.0342

JOB |

Energies

Energy Value Units
SCF Done: -565.044532044 Eh
Zero-point correction 0.150339 Eh
Thermal correction to Energy 0.161640 Eh
Thermal correction to Enthalpy 0.162584 Eh
Thermal correction to Gibbs Free Energy 0.111912 Eh
Sum of electronic and zero-point Energies -564.894193 Eh
Sum of electronic and thermal Energies -564.882892 Eh
Sum of electronic and thermal Enthalpies -564.881948 Eh
Sum of electronic and thermal Free Energies -564.932620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9519 0.9452 -0.2525 4.0712

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9355 -84.3406 -70.4548 12.4113 -0.5487 -0.6574

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