GENERAL INFO

Title: 000013272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 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: -831.028811177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6176 6.1752 0.0843 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3536 -97.4966 -88.9665 -18.3065 -0.4212 0.2694

JOB |

Energies

Energy Value Units
SCF Done: -831.028810218 Eh
Zero-point correction 0.141338 Eh
Thermal correction to Energy 0.156429 Eh
Thermal correction to Enthalpy 0.157373 Eh
Thermal correction to Gibbs Free Energy 0.096770 Eh
Sum of electronic and zero-point Energies -830.887473 Eh
Sum of electronic and thermal Energies -830.872381 Eh
Sum of electronic and thermal Enthalpies -830.871437 Eh
Sum of electronic and thermal Free Energies -830.932040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5297 -6.2264 0.0098 7.1573

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1109 -97.6458 -88.9831 18.3093 -0.0196 -0.0372

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