GENERAL INFO

Title: 000162115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 O 6
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: -1208.26932123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2807 -2.2379 -0.3362 5.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5659 -146.1880 -133.4643 18.7990 -4.4648 -2.5523

JOB |

Energies

Energy Value Units
SCF Done: -1208.26932470 Eh
Zero-point correction 0.232101 Eh
Thermal correction to Energy 0.252613 Eh
Thermal correction to Enthalpy 0.253557 Eh
Thermal correction to Gibbs Free Energy 0.179925 Eh
Sum of electronic and zero-point Energies -1208.037224 Eh
Sum of electronic and thermal Energies -1208.016712 Eh
Sum of electronic and thermal Enthalpies -1208.015768 Eh
Sum of electronic and thermal Free Energies -1208.089400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2720 2.2430 0.4255 5.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0845 -146.0323 -133.6418 -19.0492 3.4138 -3.0941

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