GENERAL INFO

Title: 000071871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46178
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: -515.002582333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4877 0.2192 -1.0043 1.8083

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4524 -61.2490 -63.1647 6.5225 0.9985 10.6341

JOB |

Energies

Energy Value Units
SCF Done: -515.002569927 Eh
Zero-point correction 0.167247 Eh
Thermal correction to Energy 0.179146 Eh
Thermal correction to Enthalpy 0.180091 Eh
Thermal correction to Gibbs Free Energy 0.128559 Eh
Sum of electronic and zero-point Energies -514.835323 Eh
Sum of electronic and thermal Energies -514.823423 Eh
Sum of electronic and thermal Enthalpies -514.822479 Eh
Sum of electronic and thermal Free Energies -514.874011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2325 -0.8530 -1.0108 1.8079

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3057 -65.7481 -61.7532 0.4106 -5.7586 -9.3207

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