GENERAL INFO

Title: 000278287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177083
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: -703.131686695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1117 -2.0313 2.7908 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4971 -77.3460 -80.7620 2.0026 -4.8424 -2.5835

JOB |

Energies

Energy Value Units
SCF Done: -703.131722031 Eh
Zero-point correction 0.170906 Eh
Thermal correction to Energy 0.183212 Eh
Thermal correction to Enthalpy 0.184156 Eh
Thermal correction to Gibbs Free Energy 0.131298 Eh
Sum of electronic and zero-point Energies -702.960816 Eh
Sum of electronic and thermal Energies -702.948510 Eh
Sum of electronic and thermal Enthalpies -702.947566 Eh
Sum of electronic and thermal Free Energies -703.000424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1926 -3.1441 -1.2328 4.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4048 -76.4863 -81.7716 -4.1700 -2.9059 0.0035

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