GENERAL INFO

Title: 000184353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112735
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: -514.988512250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8881 1.2060 -3.1416 3.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8133 -63.1761 -64.9807 3.0884 3.7263 -2.0934

JOB |

Energies

Energy Value Units
SCF Done: -514.988526690 Eh
Zero-point correction 0.170809 Eh
Thermal correction to Energy 0.181475 Eh
Thermal correction to Enthalpy 0.182419 Eh
Thermal correction to Gibbs Free Energy 0.134470 Eh
Sum of electronic and zero-point Energies -514.817718 Eh
Sum of electronic and thermal Energies -514.807052 Eh
Sum of electronic and thermal Enthalpies -514.806107 Eh
Sum of electronic and thermal Free Energies -514.854057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 -0.4839 3.3441 3.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4321 -63.7600 -63.3053 -4.3144 -3.2016 -1.9790

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