GENERAL INFO

Title: 000007318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4526
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: -699.716164791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6221 -3.7281 0.0119 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1719 -55.2871 -73.6881 -5.6247 0.2516 0.0835

JOB |

Energies

Energy Value Units
SCF Done: -699.716164812 Eh
Zero-point correction 0.117047 Eh
Thermal correction to Energy 0.128187 Eh
Thermal correction to Enthalpy 0.129132 Eh
Thermal correction to Gibbs Free Energy 0.078673 Eh
Sum of electronic and zero-point Energies -699.599118 Eh
Sum of electronic and thermal Energies -699.587977 Eh
Sum of electronic and thermal Enthalpies -699.587033 Eh
Sum of electronic and thermal Free Energies -699.637492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 3.7235 -0.0018 4.5579

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3504 -55.0827 -73.6850 -5.5947 -0.0173 -0.0132

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