GENERAL INFO

Title: 000079231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -754.892783764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5230 4.9144 -0.0007 6.0467

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2290 -83.9446 -78.1094 13.6989 0.0130 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -754.892799267 Eh
Zero-point correction 0.132565 Eh
Thermal correction to Energy 0.144900 Eh
Thermal correction to Enthalpy 0.145844 Eh
Thermal correction to Gibbs Free Energy 0.093053 Eh
Sum of electronic and zero-point Energies -754.760235 Eh
Sum of electronic and thermal Energies -754.747899 Eh
Sum of electronic and thermal Enthalpies -754.746955 Eh
Sum of electronic and thermal Free Energies -754.799747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9941 4.5393 -0.0007 6.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7407 -86.8598 -78.1090 14.3151 0.0131 -0.0017

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