GENERAL INFO

Title: 000286488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O
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: -774.955976550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7258 4.8106 2.5417 5.4890

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5378 -94.5233 -99.4839 8.6611 2.9431 3.0544

JOB |

Energies

Energy Value Units
SCF Done: -774.956009434 Eh
Zero-point correction 0.236280 Eh
Thermal correction to Energy 0.251779 Eh
Thermal correction to Enthalpy 0.252723 Eh
Thermal correction to Gibbs Free Energy 0.191254 Eh
Sum of electronic and zero-point Energies -774.719730 Eh
Sum of electronic and thermal Energies -774.704230 Eh
Sum of electronic and thermal Enthalpies -774.703286 Eh
Sum of electronic and thermal Free Energies -774.764756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0672 -4.5998 -2.9947 5.4892

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1931 -92.7787 -98.5713 -8.1738 -2.8597 3.9075

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