GENERAL INFO

Title: 000152043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 1 O 5
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: -698.379597916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0587 -1.5879 -0.0785 6.2638

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0001 -73.6590 -71.5249 18.6042 0.3889 -0.0822

JOB |

Energies

Energy Value Units
SCF Done: -698.379598863 Eh
Zero-point correction 0.090713 Eh
Thermal correction to Energy 0.102206 Eh
Thermal correction to Enthalpy 0.103150 Eh
Thermal correction to Gibbs Free Energy 0.051683 Eh
Sum of electronic and zero-point Energies -698.288886 Eh
Sum of electronic and thermal Energies -698.277393 Eh
Sum of electronic and thermal Enthalpies -698.276449 Eh
Sum of electronic and thermal Free Energies -698.327916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0827 1.4950 0.0040 6.2637

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6944 -73.1252 -71.5238 -18.5706 0.0447 -0.0162

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