GENERAL INFO

Title: 000068265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 1 O 4
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: -700.608368185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9094 4.6617 1.9110 5.8178

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3373 -82.5021 -85.0440 -8.3309 6.9288 0.4655

JOB |

Energies

Energy Value Units
SCF Done: -700.608411842 Eh
Zero-point correction 0.122606 Eh
Thermal correction to Energy 0.134861 Eh
Thermal correction to Enthalpy 0.135805 Eh
Thermal correction to Gibbs Free Energy 0.081401 Eh
Sum of electronic and zero-point Energies -700.485806 Eh
Sum of electronic and thermal Energies -700.473551 Eh
Sum of electronic and thermal Enthalpies -700.472607 Eh
Sum of electronic and thermal Free Energies -700.527011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7198 -4.9665 -1.3366 5.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2801 -80.4045 -84.5981 8.8109 -8.0085 0.2147

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