GENERAL INFO

Title: 000239329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154037
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: -703.076780176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9720 2.3153 -1.2811 5.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7247 -74.5211 -85.0688 0.6344 3.7248 2.2366

JOB |

Energies

Energy Value Units
SCF Done: -703.076781996 Eh
Zero-point correction 0.167717 Eh
Thermal correction to Energy 0.181109 Eh
Thermal correction to Enthalpy 0.182054 Eh
Thermal correction to Gibbs Free Energy 0.126859 Eh
Sum of electronic and zero-point Energies -702.909065 Eh
Sum of electronic and thermal Energies -702.895673 Eh
Sum of electronic and thermal Enthalpies -702.894728 Eh
Sum of electronic and thermal Free Energies -702.949923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0302 2.3119 1.0361 5.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6974 -74.4244 -85.2429 -0.3529 3.7797 -2.4896

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