GENERAL INFO

Title: 000294479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186233
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: -701.969517494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8120 5.9057 -0.0035 9.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8382 -80.0276 -80.6867 1.1552 0.0143 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -701.969517384 Eh
Zero-point correction 0.148505 Eh
Thermal correction to Energy 0.160134 Eh
Thermal correction to Enthalpy 0.161078 Eh
Thermal correction to Gibbs Free Energy 0.110679 Eh
Sum of electronic and zero-point Energies -701.821012 Eh
Sum of electronic and thermal Energies -701.809383 Eh
Sum of electronic and thermal Enthalpies -701.808439 Eh
Sum of electronic and thermal Free Energies -701.858838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8050 -5.9148 -0.0035 9.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7484 -80.2597 -80.6867 0.6484 -0.0142 -0.0051

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