GENERAL INFO

Title: 000248079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO4
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: -663.804079221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3577 3.2754 -0.0028 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0604 -57.0457 -74.4263 -2.7670 0.0117 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -663.804078926 Eh
Zero-point correction 0.139880 Eh
Thermal correction to Energy 0.151621 Eh
Thermal correction to Enthalpy 0.152565 Eh
Thermal correction to Gibbs Free Energy 0.100764 Eh
Sum of electronic and zero-point Energies -663.664199 Eh
Sum of electronic and thermal Energies -663.652458 Eh
Sum of electronic and thermal Enthalpies -663.651514 Eh
Sum of electronic and thermal Free Energies -663.703314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3463 3.2801 0.0028 3.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1131 -56.8419 -74.4263 2.9802 0.0118 -0.0037

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