GENERAL INFO

Title: 000262609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N4O3
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: -910.323536300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9744 1.5555 -1.7510 5.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1149 -105.0557 -107.6686 19.0675 -1.9357 -3.9631

JOB |

Energies

Energy Value Units
SCF Done: -910.323414313 Eh
Zero-point correction 0.278393 Eh
Thermal correction to Energy 0.295751 Eh
Thermal correction to Enthalpy 0.296695 Eh
Thermal correction to Gibbs Free Energy 0.232055 Eh
Sum of electronic and zero-point Energies -910.045022 Eh
Sum of electronic and thermal Energies -910.027663 Eh
Sum of electronic and thermal Enthalpies -910.026719 Eh
Sum of electronic and thermal Free Energies -910.091360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0745 1.6271 -1.3542 5.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2065 -103.2072 -108.6860 18.0286 1.8565 -4.2384

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