GENERAL INFO

Title: 000000897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1302
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: -799.102601971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4108 3.3742 2.2552 4.0792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2049 -98.8463 -78.8079 6.6289 3.5957 -2.6615

JOB |

Energies

Energy Value Units
SCF Done: -799.102604067 Eh
Zero-point correction 0.252646 Eh
Thermal correction to Energy 0.269032 Eh
Thermal correction to Enthalpy 0.269976 Eh
Thermal correction to Gibbs Free Energy 0.209309 Eh
Sum of electronic and zero-point Energies -798.849958 Eh
Sum of electronic and thermal Energies -798.833572 Eh
Sum of electronic and thermal Enthalpies -798.832628 Eh
Sum of electronic and thermal Free Energies -798.893295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2336 -3.1917 -2.5300 4.0795

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0184 -94.0940 -79.6672 -7.2087 -5.7047 -2.9870

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