GENERAL INFO

Title: 000019598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 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: -701.878026983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0605 -6.9877 0.0015 9.9337

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7356 -70.9569 -81.0975 9.6639 -0.0110 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -701.878030271 Eh
Zero-point correction 0.144964 Eh
Thermal correction to Energy 0.157678 Eh
Thermal correction to Enthalpy 0.158623 Eh
Thermal correction to Gibbs Free Energy 0.105772 Eh
Sum of electronic and zero-point Energies -701.733066 Eh
Sum of electronic and thermal Energies -701.720352 Eh
Sum of electronic and thermal Enthalpies -701.719408 Eh
Sum of electronic and thermal Free Energies -701.772258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1578 -6.8878 -0.0015 9.9336

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4512 -70.5407 -81.0977 -9.9875 -0.0103 -0.0060

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