GENERAL INFO

Title: 000002281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 8 O 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: -1167.97408679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 3.8867 -0.0001 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6530 -137.9636 -157.7580 0.0409 0.3718 -0.0127

JOB |

Energies

Energy Value Units
SCF Done: -1167.97408680 Eh
Zero-point correction 0.297573 Eh
Thermal correction to Energy 0.317526 Eh
Thermal correction to Enthalpy 0.318470 Eh
Thermal correction to Gibbs Free Energy 0.247822 Eh
Sum of electronic and zero-point Energies -1167.676514 Eh
Sum of electronic and thermal Energies -1167.656561 Eh
Sum of electronic and thermal Enthalpies -1167.655617 Eh
Sum of electronic and thermal Free Energies -1167.726265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0055 -3.8867 0.0001 3.8867

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6529 -138.6478 -157.7580 0.0022 -0.3718 -0.0136

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