GENERAL INFO

Title: 000128288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 6 O 2 P 1
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: -1320.69791562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8799 0.8094 3.1906 5.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2633 -125.9407 -138.5245 17.6881 0.5211 3.7822

JOB |

Energies

Energy Value Units
SCF Done: -1320.69790214 Eh
Zero-point correction 0.229637 Eh
Thermal correction to Energy 0.248518 Eh
Thermal correction to Enthalpy 0.249463 Eh
Thermal correction to Gibbs Free Energy 0.180324 Eh
Sum of electronic and zero-point Energies -1320.468265 Eh
Sum of electronic and thermal Energies -1320.449384 Eh
Sum of electronic and thermal Enthalpies -1320.448439 Eh
Sum of electronic and thermal Free Energies -1320.517578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9047 -1.3916 2.9407 5.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0338 -123.2738 -139.0239 16.8100 0.6975 -1.4906

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