GENERAL INFO

Title: 000144381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77263
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: -514.954572988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4522 -1.2810 2.3197 5.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0942 -56.1462 -53.3857 -7.4847 2.4079 0.7168

JOB |

Energies

Energy Value Units
SCF Done: -514.954559819 Eh
Zero-point correction 0.166674 Eh
Thermal correction to Energy 0.179231 Eh
Thermal correction to Enthalpy 0.180175 Eh
Thermal correction to Gibbs Free Energy 0.127808 Eh
Sum of electronic and zero-point Energies -514.787886 Eh
Sum of electronic and thermal Energies -514.775329 Eh
Sum of electronic and thermal Enthalpies -514.774385 Eh
Sum of electronic and thermal Free Energies -514.826752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4886 1.4654 -2.1327 5.1811

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6410 -56.9722 -53.2773 8.4941 -2.0069 0.5865

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