GENERAL INFO

Title: 000235628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO6
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: -855.856667315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1268 -0.1537 -6.2955 6.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4659 -93.9187 -84.9508 -4.8119 -8.6360 3.6960

JOB |

Energies

Energy Value Units
SCF Done: -855.856664893 Eh
Zero-point correction 0.218116 Eh
Thermal correction to Energy 0.236532 Eh
Thermal correction to Enthalpy 0.237476 Eh
Thermal correction to Gibbs Free Energy 0.168700 Eh
Sum of electronic and zero-point Energies -855.638549 Eh
Sum of electronic and thermal Energies -855.620133 Eh
Sum of electronic and thermal Enthalpies -855.619189 Eh
Sum of electronic and thermal Free Energies -855.687965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0288 0.6027 6.2698 6.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3178 -92.8137 -85.8186 5.0582 7.5952 4.7930

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