GENERAL INFO

Title: 000085319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 3
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: -515.053387023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5858 3.7318 1.9132 4.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1376 -55.7385 -60.1460 2.7567 -3.5342 -2.2065

JOB |

Energies

Energy Value Units
SCF Done: -515.053387868 Eh
Zero-point correction 0.169465 Eh
Thermal correction to Energy 0.181602 Eh
Thermal correction to Enthalpy 0.182546 Eh
Thermal correction to Gibbs Free Energy 0.128138 Eh
Sum of electronic and zero-point Energies -514.883923 Eh
Sum of electronic and thermal Energies -514.871786 Eh
Sum of electronic and thermal Enthalpies -514.870842 Eh
Sum of electronic and thermal Free Energies -514.925249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6095 3.8672 1.5987 4.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1286 -56.3614 -60.0492 2.3752 -3.6165 -2.9589

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