GENERAL INFO

Title: 000159880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 1
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: -567.455391115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1436 -1.5810 0.4404 1.6474

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2494 -55.4520 -72.7099 9.1621 -2.6080 2.4296

JOB |

Energies

Energy Value Units
SCF Done: -567.455388040 Eh
Zero-point correction 0.195216 Eh
Thermal correction to Energy 0.208400 Eh
Thermal correction to Enthalpy 0.209344 Eh
Thermal correction to Gibbs Free Energy 0.155072 Eh
Sum of electronic and zero-point Energies -567.260172 Eh
Sum of electronic and thermal Energies -567.246988 Eh
Sum of electronic and thermal Enthalpies -567.246044 Eh
Sum of electronic and thermal Free Energies -567.300316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3852 -1.5450 0.4231 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3970 -53.4601 -72.7617 5.0893 -2.9745 2.4397

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