GENERAL INFO

Title: 000036112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -699.607091005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6848 -1.7113 -0.2873 4.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8272 -69.8223 -77.0306 -1.5426 -0.4156 -1.6236

JOB |

Energies

Energy Value Units
SCF Done: -699.607053499 Eh
Zero-point correction 0.115198 Eh
Thermal correction to Energy 0.126681 Eh
Thermal correction to Enthalpy 0.127625 Eh
Thermal correction to Gibbs Free Energy 0.075720 Eh
Sum of electronic and zero-point Energies -699.491856 Eh
Sum of electronic and thermal Energies -699.480372 Eh
Sum of electronic and thermal Enthalpies -699.479428 Eh
Sum of electronic and thermal Free Energies -699.531333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7963 -1.2168 0.6862 4.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9950 -69.2209 -77.3424 1.6159 -0.1041 0.7269

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