GENERAL INFO

Title: 000269575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163541
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: -873.313786361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1471 -8.1837 2.9143 11.2493

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2851 -118.1001 -122.2619 2.9462 13.0664 2.3740

JOB |

Energies

Energy Value Units
SCF Done: -873.313743072 Eh
Zero-point correction 0.278269 Eh
Thermal correction to Energy 0.296295 Eh
Thermal correction to Enthalpy 0.297239 Eh
Thermal correction to Gibbs Free Energy 0.232223 Eh
Sum of electronic and zero-point Energies -873.035475 Eh
Sum of electronic and thermal Energies -873.017448 Eh
Sum of electronic and thermal Enthalpies -873.016504 Eh
Sum of electronic and thermal Free Energies -873.081520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1750 6.5522 5.6681 11.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2777 -124.4613 -119.1830 10.2620 -7.1515 0.0069

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