GENERAL INFO

Title: 000290838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182338
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: -703.139660634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8940 -0.4644 -0.0199 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0768 -71.8697 -82.4952 -3.1872 -0.1762 0.0236

JOB |

Energies

Energy Value Units
SCF Done: -703.139660188 Eh
Zero-point correction 0.170451 Eh
Thermal correction to Energy 0.182369 Eh
Thermal correction to Enthalpy 0.183313 Eh
Thermal correction to Gibbs Free Energy 0.132245 Eh
Sum of electronic and zero-point Energies -702.969209 Eh
Sum of electronic and thermal Energies -702.957291 Eh
Sum of electronic and thermal Enthalpies -702.956347 Eh
Sum of electronic and thermal Free Energies -703.007416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8943 0.4643 0.0060 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9456 -71.8582 -82.4969 3.2321 0.0106 -0.0013

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