GENERAL INFO

Title: 000241819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N5O
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: -814.239070507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6214 2.0313 1.7220 3.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0876 -82.9988 -109.6445 5.2663 -10.7818 -3.0974

JOB |

Energies

Energy Value Units
SCF Done: -814.239007564 Eh
Zero-point correction 0.264123 Eh
Thermal correction to Energy 0.281392 Eh
Thermal correction to Enthalpy 0.282336 Eh
Thermal correction to Gibbs Free Energy 0.217696 Eh
Sum of electronic and zero-point Energies -813.974884 Eh
Sum of electronic and thermal Energies -813.957615 Eh
Sum of electronic and thermal Enthalpies -813.956671 Eh
Sum of electronic and thermal Free Energies -814.021312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6406 -1.7491 1.9824 3.7366

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5411 -82.7401 -109.9784 7.0169 9.8124 -0.7669

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