GENERAL INFO

Title: 000236640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO5
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: -666.434999064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4147 0.5442 0.0720 3.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3691 -64.2271 -78.1833 2.5712 6.6529 0.2442

JOB |

Energies

Energy Value Units
SCF Done: -666.435023660 Eh
Zero-point correction 0.198617 Eh
Thermal correction to Energy 0.212886 Eh
Thermal correction to Enthalpy 0.213830 Eh
Thermal correction to Gibbs Free Energy 0.157404 Eh
Sum of electronic and zero-point Energies -666.236407 Eh
Sum of electronic and thermal Energies -666.222138 Eh
Sum of electronic and thermal Enthalpies -666.221194 Eh
Sum of electronic and thermal Free Energies -666.277620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4221 0.4253 -0.2629 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6331 -64.5217 -77.4662 -2.0673 7.0951 -1.1803

Report data Creative Commons License
This HTML file Creative Commons License