GENERAL INFO

Title: 000219264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO4
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: -705.543196052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8556 -5.6091 0.1057 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5633 -86.3285 -85.4037 9.1429 -3.5514 7.4117

JOB |

Energies

Energy Value Units
SCF Done: -705.543214069 Eh
Zero-point correction 0.213566 Eh
Thermal correction to Energy 0.228591 Eh
Thermal correction to Enthalpy 0.229536 Eh
Thermal correction to Gibbs Free Energy 0.169034 Eh
Sum of electronic and zero-point Energies -705.329648 Eh
Sum of electronic and thermal Energies -705.314623 Eh
Sum of electronic and thermal Enthalpies -705.313679 Eh
Sum of electronic and thermal Free Energies -705.374180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5882 -5.0136 -2.5931 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8752 -96.6494 -81.3008 9.7119 2.5332 0.8747

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