GENERAL INFO

Title: 000074702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41922
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: -515.049831608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8363 4.9680 -0.8151 5.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6418 -63.6016 -58.2794 -1.9237 -0.2687 0.3216

JOB |

Energies

Energy Value Units
SCF Done: -515.049825955 Eh
Zero-point correction 0.169300 Eh
Thermal correction to Energy 0.181403 Eh
Thermal correction to Enthalpy 0.182347 Eh
Thermal correction to Gibbs Free Energy 0.128799 Eh
Sum of electronic and zero-point Energies -514.880526 Eh
Sum of electronic and thermal Energies -514.868423 Eh
Sum of electronic and thermal Enthalpies -514.867479 Eh
Sum of electronic and thermal Free Energies -514.921027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 4.6194 -0.0216 5.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6607 -63.3162 -58.3067 1.3008 0.0050 0.0892

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