GENERAL INFO

Title: 000111578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88422
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: -515.046220792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5643 -2.0730 2.4743 3.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9961 -64.2585 -61.5136 10.9345 -2.4292 -1.8624

JOB |

Energies

Energy Value Units
SCF Done: -515.046219181 Eh
Zero-point correction 0.169843 Eh
Thermal correction to Energy 0.181934 Eh
Thermal correction to Enthalpy 0.182879 Eh
Thermal correction to Gibbs Free Energy 0.129865 Eh
Sum of electronic and zero-point Energies -514.876376 Eh
Sum of electronic and thermal Energies -514.864285 Eh
Sum of electronic and thermal Enthalpies -514.863341 Eh
Sum of electronic and thermal Free Energies -514.916354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5876 1.9924 -2.5343 3.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5583 -64.9864 -60.7985 -10.2988 3.0228 -1.9412

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