GENERAL INFO

Title: 000270191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.067451157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1793 1.1721 1.7294 6.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5955 -81.9026 -77.6871 -5.4664 6.9039 -0.6082

JOB |

Energies

Energy Value Units
SCF Done: -703.067460557 Eh
Zero-point correction 0.168818 Eh
Thermal correction to Energy 0.182030 Eh
Thermal correction to Enthalpy 0.182974 Eh
Thermal correction to Gibbs Free Energy 0.125966 Eh
Sum of electronic and zero-point Energies -702.898642 Eh
Sum of electronic and thermal Energies -702.885431 Eh
Sum of electronic and thermal Enthalpies -702.884487 Eh
Sum of electronic and thermal Free Energies -702.941495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1429 -2.0032 -0.8949 6.5230

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5101 -81.4169 -77.0280 2.0765 -7.8673 0.4607

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