GENERAL INFO

Title: 000292897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191008
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: -703.120781966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6195 -4.8172 -1.4552 5.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4324 -88.2234 -76.4758 -2.2957 -6.2326 -4.9817

JOB |

Energies

Energy Value Units
SCF Done: -703.120777961 Eh
Zero-point correction 0.168861 Eh
Thermal correction to Energy 0.182302 Eh
Thermal correction to Enthalpy 0.183246 Eh
Thermal correction to Gibbs Free Energy 0.125388 Eh
Sum of electronic and zero-point Energies -702.951917 Eh
Sum of electronic and thermal Energies -702.938476 Eh
Sum of electronic and thermal Enthalpies -702.937532 Eh
Sum of electronic and thermal Free Energies -702.995390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9177 -3.9467 -2.8455 5.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1423 -84.0467 -79.2154 6.0976 -1.9635 -6.4686

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