GENERAL INFO

Title: 000287296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N4O2
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: -834.075305389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6978 9.0767 1.3429 9.3313

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3643 -109.2612 -100.4532 -8.7539 -5.4048 -6.4500

JOB |

Energies

Energy Value Units
SCF Done: -834.075301676 Eh
Zero-point correction 0.250387 Eh
Thermal correction to Energy 0.266984 Eh
Thermal correction to Enthalpy 0.267928 Eh
Thermal correction to Gibbs Free Energy 0.204432 Eh
Sum of electronic and zero-point Energies -833.824915 Eh
Sum of electronic and thermal Energies -833.808318 Eh
Sum of electronic and thermal Enthalpies -833.807374 Eh
Sum of electronic and thermal Free Energies -833.870870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8411 8.9131 2.0581 9.3311

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4250 -114.0076 -101.7646 -0.6784 -2.6482 -9.2028

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