GENERAL INFO

Title: 000094858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -832.326770105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7637 4.9817 5.0234 8.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0509 -88.2556 -91.7546 1.1670 -1.8906 0.8283

JOB |

Energies

Energy Value Units
SCF Done: -832.326760352 Eh
Zero-point correction 0.167501 Eh
Thermal correction to Energy 0.182084 Eh
Thermal correction to Enthalpy 0.183028 Eh
Thermal correction to Gibbs Free Energy 0.122703 Eh
Sum of electronic and zero-point Energies -832.159259 Eh
Sum of electronic and thermal Energies -832.144676 Eh
Sum of electronic and thermal Enthalpies -832.143732 Eh
Sum of electronic and thermal Free Energies -832.204057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3865 6.6986 -0.3310 8.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0071 -89.3247 -91.1377 2.3954 -3.7542 0.7707

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