GENERAL INFO

Title: 000243156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N4O
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: -567.456764299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8395 -5.1294 1.2886 11.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8629 -62.7095 -72.2133 -13.9109 -0.4994 7.3204

JOB |

Energies

Energy Value Units
SCF Done: -567.456756409 Eh
Zero-point correction 0.195528 Eh
Thermal correction to Energy 0.208342 Eh
Thermal correction to Enthalpy 0.209286 Eh
Thermal correction to Gibbs Free Energy 0.155239 Eh
Sum of electronic and zero-point Energies -567.261229 Eh
Sum of electronic and thermal Energies -567.248415 Eh
Sum of electronic and thermal Enthalpies -567.247470 Eh
Sum of electronic and thermal Free Energies -567.301518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3269 3.7659 -1.9907 11.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3242 -57.5660 -74.9892 12.4966 -3.3494 1.4220

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