GENERAL INFO

Title: 000085553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54180
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: -515.025357960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 -4.6169 0.6093 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8437 -61.8694 -65.7373 4.8392 -2.1729 -1.0587

JOB |

Energies

Energy Value Units
SCF Done: -515.025356687 Eh
Zero-point correction 0.168344 Eh
Thermal correction to Energy 0.179883 Eh
Thermal correction to Enthalpy 0.180827 Eh
Thermal correction to Gibbs Free Energy 0.130306 Eh
Sum of electronic and zero-point Energies -514.857012 Eh
Sum of electronic and thermal Energies -514.845474 Eh
Sum of electronic and thermal Enthalpies -514.844530 Eh
Sum of electronic and thermal Free Energies -514.895051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1612 4.4257 -1.4660 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5949 -63.0571 -66.0353 4.9707 -0.2494 -0.3848

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