GENERAL INFO

Title: 000263020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NO3
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: -515.061471675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4226 0.6505 4.5652 4.8258

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7589 -60.0691 -57.2185 0.7850 3.8833 -0.6642

JOB |

Energies

Energy Value Units
SCF Done: -515.061442430 Eh
Zero-point correction 0.169776 Eh
Thermal correction to Energy 0.180342 Eh
Thermal correction to Enthalpy 0.181286 Eh
Thermal correction to Gibbs Free Energy 0.133733 Eh
Sum of electronic and zero-point Energies -514.891667 Eh
Sum of electronic and thermal Energies -514.881100 Eh
Sum of electronic and thermal Enthalpies -514.880156 Eh
Sum of electronic and thermal Free Energies -514.927709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5752 4.5616 -0.0037 4.8259

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4580 -56.5619 -59.7350 4.4551 -0.0814 -0.0195

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