GENERAL INFO

Title: 000031596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 3 O 9
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: -1378.24825725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2267 -6.0015 2.3676 6.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8683 -147.7710 -150.6622 5.6843 3.9770 5.9588

JOB |

Energies

Energy Value Units
SCF Done: -1378.24825317 Eh
Zero-point correction 0.224445 Eh
Thermal correction to Energy 0.246942 Eh
Thermal correction to Enthalpy 0.247886 Eh
Thermal correction to Gibbs Free Energy 0.168593 Eh
Sum of electronic and zero-point Energies -1378.023808 Eh
Sum of electronic and thermal Energies -1378.001311 Eh
Sum of electronic and thermal Enthalpies -1378.000367 Eh
Sum of electronic and thermal Free Energies -1378.079660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4768 -6.0126 2.3018 6.4557

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2146 -146.0854 -150.5638 5.7639 3.7853 5.6317

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