GENERAL INFO

Title: 000125438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 5
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: -799.096899830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4233 -0.0330 -1.6900 1.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1263 -91.9904 -92.4848 9.1600 1.3960 8.9956

JOB |

Energies

Energy Value Units
SCF Done: -799.096822666 Eh
Zero-point correction 0.249710 Eh
Thermal correction to Energy 0.267533 Eh
Thermal correction to Enthalpy 0.268477 Eh
Thermal correction to Gibbs Free Energy 0.200222 Eh
Sum of electronic and zero-point Energies -798.847113 Eh
Sum of electronic and thermal Energies -798.829290 Eh
Sum of electronic and thermal Enthalpies -798.828345 Eh
Sum of electronic and thermal Free Energies -798.896600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4011 -0.1784 -1.6868 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4472 -90.2059 -94.0195 9.3841 0.6608 9.0779

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