GENERAL INFO

Title: 000298528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4
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: -701.828149920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9378 -0.7162 -0.0296 5.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3476 -68.4975 -80.9567 -1.8912 1.3535 -1.4481

JOB |

Energies

Energy Value Units
SCF Done: -701.828155565 Eh
Zero-point correction 0.147299 Eh
Thermal correction to Energy 0.158878 Eh
Thermal correction to Enthalpy 0.159822 Eh
Thermal correction to Gibbs Free Energy 0.109160 Eh
Sum of electronic and zero-point Energies -701.680857 Eh
Sum of electronic and thermal Energies -701.669278 Eh
Sum of electronic and thermal Enthalpies -701.668334 Eh
Sum of electronic and thermal Free Energies -701.718996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8551 1.2185 0.0028 5.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7479 -68.4051 -81.0873 1.1909 -0.0033 -0.0034

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