GENERAL INFO

Title: 000269896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174078
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: -834.048872238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6781 2.9523 -2.2814 5.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7911 -105.6507 -106.3335 3.8824 3.2874 9.4085

JOB |

Energies

Energy Value Units
SCF Done: -834.048923702 Eh
Zero-point correction 0.250176 Eh
Thermal correction to Energy 0.267046 Eh
Thermal correction to Enthalpy 0.267991 Eh
Thermal correction to Gibbs Free Energy 0.203447 Eh
Sum of electronic and zero-point Energies -833.798747 Eh
Sum of electronic and thermal Energies -833.781877 Eh
Sum of electronic and thermal Enthalpies -833.780933 Eh
Sum of electronic and thermal Free Energies -833.845476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8959 -3.2286 -1.3587 5.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0279 -113.2394 -99.3022 1.9792 -3.7068 -5.6701

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