GENERAL INFO

Title: 000220396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133473
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: -703.063287180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4805 2.9386 -1.0749 3.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5502 -82.7953 -87.2545 4.2566 7.7477 -4.4442

JOB |

Energies

Energy Value Units
SCF Done: -703.063294061 Eh
Zero-point correction 0.166942 Eh
Thermal correction to Energy 0.180548 Eh
Thermal correction to Enthalpy 0.181492 Eh
Thermal correction to Gibbs Free Energy 0.125126 Eh
Sum of electronic and zero-point Energies -702.896352 Eh
Sum of electronic and thermal Energies -702.882746 Eh
Sum of electronic and thermal Enthalpies -702.881802 Eh
Sum of electronic and thermal Free Energies -702.938168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2793 2.9716 -1.2314 3.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5138 -82.4985 -86.2870 6.4895 8.0877 -4.0968

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