GENERAL INFO

Title: 000075717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47853
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: -515.046990680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5964 2.5303 0.0417 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1587 -69.0925 -58.6210 -8.4719 -0.0055 0.0623

JOB |

Energies

Energy Value Units
SCF Done: -515.046988822 Eh
Zero-point correction 0.169212 Eh
Thermal correction to Energy 0.180335 Eh
Thermal correction to Enthalpy 0.181279 Eh
Thermal correction to Gibbs Free Energy 0.131062 Eh
Sum of electronic and zero-point Energies -514.877777 Eh
Sum of electronic and thermal Energies -514.866654 Eh
Sum of electronic and thermal Enthalpies -514.865710 Eh
Sum of electronic and thermal Free Energies -514.915927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6602 2.4890 0.0336 2.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8612 -69.6408 -58.6213 -7.7453 0.0201 0.0947

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