GENERAL INFO

Title: 000143252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 5 N 13 O 16
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: -2562.32485741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.1691 -0.0009 0.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-319.8397 -301.1588 -261.7310 0.0040 -10.2176 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2562.32483856 Eh
Zero-point correction 0.266479 Eh
Thermal correction to Energy 0.306651 Eh
Thermal correction to Enthalpy 0.307595 Eh
Thermal correction to Gibbs Free Energy 0.184899 Eh
Sum of electronic and zero-point Energies -2562.058360 Eh
Sum of electronic and thermal Energies -2562.018187 Eh
Sum of electronic and thermal Enthalpies -2562.017243 Eh
Sum of electronic and thermal Free Energies -2562.139939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.1692 -0.0008 0.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-320.5525 -301.1586 -261.0190 -0.0025 7.9099 -0.0014

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