GENERAL INFO

Title: 000157922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94790
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: -515.017030452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8338 -0.8402 2.7603 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4374 -64.0785 -61.7624 5.9897 -5.5848 -3.2047

JOB |

Energies

Energy Value Units
SCF Done: -515.017018648 Eh
Zero-point correction 0.168405 Eh
Thermal correction to Energy 0.180682 Eh
Thermal correction to Enthalpy 0.181627 Eh
Thermal correction to Gibbs Free Energy 0.128451 Eh
Sum of electronic and zero-point Energies -514.848614 Eh
Sum of electronic and thermal Energies -514.836336 Eh
Sum of electronic and thermal Enthalpies -514.835392 Eh
Sum of electronic and thermal Free Energies -514.888568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7918 0.5567 2.8430 3.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9859 -65.1350 -60.7751 4.7689 6.0947 2.5451

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