GENERAL INFO

Title: 000069266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42448
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: -699.734261415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9648 -2.5770 -0.0656 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7278 -75.1073 -73.6931 6.6173 -0.2587 0.2604

JOB |

Energies

Energy Value Units
SCF Done: -699.734261214 Eh
Zero-point correction 0.117658 Eh
Thermal correction to Energy 0.128319 Eh
Thermal correction to Enthalpy 0.129263 Eh
Thermal correction to Gibbs Free Energy 0.080526 Eh
Sum of electronic and zero-point Energies -699.616603 Eh
Sum of electronic and thermal Energies -699.605942 Eh
Sum of electronic and thermal Enthalpies -699.604998 Eh
Sum of electronic and thermal Free Energies -699.653736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9838 -2.5410 0.0049 5.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0047 -75.1559 -73.6816 -6.6278 0.0009 -0.0104

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