GENERAL INFO

Title: 000129160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 2
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: -888.159764181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6358 5.5975 2.3648 6.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3606 -111.0092 -113.8142 9.3504 11.6274 -2.8797

JOB |

Energies

Energy Value Units
SCF Done: -888.159757155 Eh
Zero-point correction 0.245182 Eh
Thermal correction to Energy 0.261626 Eh
Thermal correction to Enthalpy 0.262570 Eh
Thermal correction to Gibbs Free Energy 0.200258 Eh
Sum of electronic and zero-point Energies -887.914575 Eh
Sum of electronic and thermal Energies -887.898131 Eh
Sum of electronic and thermal Enthalpies -887.897187 Eh
Sum of electronic and thermal Free Energies -887.959499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8896 5.2144 -2.8866 6.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9823 -111.9766 -113.8139 -6.6472 12.6124 3.1812

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