GENERAL INFO

Title: 000130051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 4
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: -590.101960948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9174 2.0280 -1.6692 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9674 -58.5839 -67.8136 -4.2169 5.5403 -1.3796

JOB |

Energies

Energy Value Units
SCF Done: -590.101980488 Eh
Zero-point correction 0.175515 Eh
Thermal correction to Energy 0.186434 Eh
Thermal correction to Enthalpy 0.187378 Eh
Thermal correction to Gibbs Free Energy 0.139873 Eh
Sum of electronic and zero-point Energies -589.926466 Eh
Sum of electronic and thermal Energies -589.915547 Eh
Sum of electronic and thermal Enthalpies -589.914602 Eh
Sum of electronic and thermal Free Energies -589.962108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7859 -2.0517 -1.8547 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9051 -58.4236 -67.3739 -4.0131 -5.5485 1.6567

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