GENERAL INFO

Title: 000227759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO6
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: -741.571733594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 -2.3622 -0.0991 2.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6920 -77.9161 -82.4549 3.5926 -7.9376 -3.6817

JOB |

Energies

Energy Value Units
SCF Done: -741.571809947 Eh
Zero-point correction 0.203360 Eh
Thermal correction to Energy 0.218190 Eh
Thermal correction to Enthalpy 0.219134 Eh
Thermal correction to Gibbs Free Energy 0.161229 Eh
Sum of electronic and zero-point Energies -741.368450 Eh
Sum of electronic and thermal Energies -741.353620 Eh
Sum of electronic and thermal Enthalpies -741.352676 Eh
Sum of electronic and thermal Free Energies -741.410581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 -1.0246 2.2004 2.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6230 -81.8855 -81.5027 -4.4368 -0.5086 -3.7387

Report data Creative Commons License
This HTML file Creative Commons License