GENERAL INFO

Title: 000237040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144803
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: -515.015965446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7117 -2.3300 2.8422 4.0542

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0883 -61.9730 -61.5744 4.3983 -7.0106 4.6925

JOB |

Energies

Energy Value Units
SCF Done: -515.015990354 Eh
Zero-point correction 0.171419 Eh
Thermal correction to Energy 0.181634 Eh
Thermal correction to Enthalpy 0.182578 Eh
Thermal correction to Gibbs Free Energy 0.135754 Eh
Sum of electronic and zero-point Energies -514.844571 Eh
Sum of electronic and thermal Energies -514.834356 Eh
Sum of electronic and thermal Enthalpies -514.833412 Eh
Sum of electronic and thermal Free Energies -514.880237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0177 2.8527 2.0566 4.0544

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2099 -62.6508 -59.3067 6.8144 5.6428 -3.1678

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