GENERAL INFO

Title: 000170448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -759.858934632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6782 -1.7014 -0.7709 1.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0666 -76.1777 -78.5341 -5.7951 10.2210 7.2960

JOB |

Energies

Energy Value Units
SCF Done: -759.858932883 Eh
Zero-point correction 0.221448 Eh
Thermal correction to Energy 0.238103 Eh
Thermal correction to Enthalpy 0.239047 Eh
Thermal correction to Gibbs Free Energy 0.176028 Eh
Sum of electronic and zero-point Energies -759.637485 Eh
Sum of electronic and thermal Energies -759.620830 Eh
Sum of electronic and thermal Enthalpies -759.619886 Eh
Sum of electronic and thermal Free Energies -759.682905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6831 -1.7676 -0.5976 1.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2566 -74.8791 -80.5195 -4.7403 10.6885 7.3003

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