GENERAL INFO

Title: 000239539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO4
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: -587.740878836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1443 3.2641 0.0440 3.9057

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3045 -74.4615 -62.8151 13.2813 0.3713 0.1430

JOB |

Energies

Energy Value Units
SCF Done: -587.740877491 Eh
Zero-point correction 0.128742 Eh
Thermal correction to Energy 0.139822 Eh
Thermal correction to Enthalpy 0.140766 Eh
Thermal correction to Gibbs Free Energy 0.091024 Eh
Sum of electronic and zero-point Energies -587.612136 Eh
Sum of electronic and thermal Energies -587.601056 Eh
Sum of electronic and thermal Enthalpies -587.600111 Eh
Sum of electronic and thermal Free Energies -587.649854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2107 -3.2200 0.0057 3.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4908 -74.7108 -62.8207 12.8376 -0.0142 -0.0028

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