GENERAL INFO

Title: 000267981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2
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: -873.216676911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3492 0.9453 -3.3109 4.8034

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9798 -104.5732 -126.8166 12.1683 -11.7382 6.6660

JOB |

Energies

Energy Value Units
SCF Done: -873.216616412 Eh
Zero-point correction 0.280744 Eh
Thermal correction to Energy 0.296016 Eh
Thermal correction to Enthalpy 0.296960 Eh
Thermal correction to Gibbs Free Energy 0.237296 Eh
Sum of electronic and zero-point Energies -872.935872 Eh
Sum of electronic and thermal Energies -872.920601 Eh
Sum of electronic and thermal Enthalpies -872.919657 Eh
Sum of electronic and thermal Free Energies -872.979320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2799 3.5080 0.0875 4.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0203 -127.5829 -108.6438 17.5162 4.2522 0.8001

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