GENERAL INFO

Title: 000005612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 4 O 3
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: -943.593991136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9442 1.6142 -0.6836 4.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8916 -118.1305 -113.9991 -4.1896 30.2715 0.2027

JOB |

Energies

Energy Value Units
SCF Done: -943.594011104 Eh
Zero-point correction 0.188095 Eh
Thermal correction to Energy 0.207102 Eh
Thermal correction to Enthalpy 0.208046 Eh
Thermal correction to Gibbs Free Energy 0.139575 Eh
Sum of electronic and zero-point Energies -943.405916 Eh
Sum of electronic and thermal Energies -943.386909 Eh
Sum of electronic and thermal Enthalpies -943.385965 Eh
Sum of electronic and thermal Free Energies -943.454436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8729 0.8256 -1.7168 4.3161

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0189 -112.0123 -118.3181 29.1411 -1.1437 2.7140

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