GENERAL INFO

Title: 000279846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175100
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: -703.059730853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3330 -4.8991 -2.2524 9.9254

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7737 -83.6834 -82.5049 -5.5609 0.1119 -0.6098

JOB |

Energies

Energy Value Units
SCF Done: -703.059723641 Eh
Zero-point correction 0.167854 Eh
Thermal correction to Energy 0.180652 Eh
Thermal correction to Enthalpy 0.181596 Eh
Thermal correction to Gibbs Free Energy 0.127715 Eh
Sum of electronic and zero-point Energies -702.891869 Eh
Sum of electronic and thermal Energies -702.879072 Eh
Sum of electronic and thermal Enthalpies -702.878127 Eh
Sum of electronic and thermal Free Energies -702.932008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0785 5.7117 -0.7950 9.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3094 -82.7665 -82.5428 -4.2528 0.2177 -0.0776

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