GENERAL INFO

Title: 000253969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O5
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: -721.704923443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8710 -0.9333 4.0425 5.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8562 -81.4638 -82.4993 11.9159 -3.8992 3.2634

JOB |

Energies

Energy Value Units
SCF Done: -721.704910268 Eh
Zero-point correction 0.216241 Eh
Thermal correction to Energy 0.231396 Eh
Thermal correction to Enthalpy 0.232340 Eh
Thermal correction to Gibbs Free Energy 0.173514 Eh
Sum of electronic and zero-point Energies -721.488670 Eh
Sum of electronic and thermal Energies -721.473514 Eh
Sum of electronic and thermal Enthalpies -721.472570 Eh
Sum of electronic and thermal Free Energies -721.531396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1093 -1.7960 3.4763 5.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2174 -76.7711 -82.8665 9.4470 10.7447 0.2458

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