GENERAL INFO

Title: 000008497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -624.577530931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9438 4.2770 -0.0001 5.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0631 -69.4175 -68.2698 2.7564 0.0099 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -624.577531071 Eh
Zero-point correction 0.113669 Eh
Thermal correction to Energy 0.123600 Eh
Thermal correction to Enthalpy 0.124544 Eh
Thermal correction to Gibbs Free Energy 0.077155 Eh
Sum of electronic and zero-point Energies -624.463862 Eh
Sum of electronic and thermal Energies -624.453931 Eh
Sum of electronic and thermal Enthalpies -624.452987 Eh
Sum of electronic and thermal Free Energies -624.500376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9357 4.2844 0.0001 5.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2475 -69.2086 -68.2698 -2.7647 0.0101 0.0000

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