GENERAL INFO

Title: 000218286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.160931704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5613 0.5693 1.4818 5.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4863 -91.3810 -111.0143 -9.3042 1.4805 -1.4736

JOB |

Energies

Energy Value Units
SCF Done: -798.160890164 Eh
Zero-point correction 0.277057 Eh
Thermal correction to Energy 0.293503 Eh
Thermal correction to Enthalpy 0.294447 Eh
Thermal correction to Gibbs Free Energy 0.233147 Eh
Sum of electronic and zero-point Energies -797.883833 Eh
Sum of electronic and thermal Energies -797.867387 Eh
Sum of electronic and thermal Enthalpies -797.866443 Eh
Sum of electronic and thermal Free Energies -797.927743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5541 -0.4377 1.5534 5.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7276 -91.1155 -110.8029 -8.1581 0.3564 -2.7694

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