GENERAL INFO

Title: 000128841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -797.948678081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1788 2.6929 -2.3794 3.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6380 -83.4697 -99.0893 3.8885 -1.1774 6.4172

JOB |

Energies

Energy Value Units
SCF Done: -797.948675124 Eh
Zero-point correction 0.228055 Eh
Thermal correction to Energy 0.245176 Eh
Thermal correction to Enthalpy 0.246120 Eh
Thermal correction to Gibbs Free Energy 0.180216 Eh
Sum of electronic and zero-point Energies -797.720620 Eh
Sum of electronic and thermal Energies -797.703499 Eh
Sum of electronic and thermal Enthalpies -797.702555 Eh
Sum of electronic and thermal Free Energies -797.768459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1870 2.7448 -2.3189 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5017 -83.8875 -98.9754 3.9614 -1.9798 6.7017

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