GENERAL INFO

Title: 000107244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85290
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: -759.818382428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5783 -4.7453 1.7948 6.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7212 -72.8952 -88.4395 8.1689 -7.1509 -1.0979

JOB |

Energies

Energy Value Units
SCF Done: -759.818345317 Eh
Zero-point correction 0.221914 Eh
Thermal correction to Energy 0.237422 Eh
Thermal correction to Enthalpy 0.238366 Eh
Thermal correction to Gibbs Free Energy 0.178118 Eh
Sum of electronic and zero-point Energies -759.596432 Eh
Sum of electronic and thermal Energies -759.580923 Eh
Sum of electronic and thermal Enthalpies -759.579979 Eh
Sum of electronic and thermal Free Energies -759.640227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7680 -1.9900 -1.1470 6.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4765 -67.5592 -86.9016 -0.1621 -5.6461 5.1840

Report data Creative Commons License
This HTML file Creative Commons License