GENERAL INFO

Title: 000245425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152471
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: -705.561718952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 -1.9843 1.7350 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0412 -93.3612 -84.0949 -13.0321 -0.2262 6.7217

JOB |

Energies

Energy Value Units
SCF Done: -705.561704469 Eh
Zero-point correction 0.213721 Eh
Thermal correction to Energy 0.228610 Eh
Thermal correction to Enthalpy 0.229554 Eh
Thermal correction to Gibbs Free Energy 0.168888 Eh
Sum of electronic and zero-point Energies -705.347984 Eh
Sum of electronic and thermal Energies -705.333095 Eh
Sum of electronic and thermal Enthalpies -705.332150 Eh
Sum of electronic and thermal Free Energies -705.392817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5884 2.3029 1.2877 2.7032

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2684 -96.2349 -81.6806 -12.8053 2.0519 -3.5574

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