GENERAL INFO

Title: 000100082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 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: -1064.37023164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4586 -0.3251 -2.1345 6.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6583 -110.3001 -131.0180 3.0490 -3.5214 3.2629

JOB |

Energies

Energy Value Units
SCF Done: -1064.37021254 Eh
Zero-point correction 0.353464 Eh
Thermal correction to Energy 0.376266 Eh
Thermal correction to Enthalpy 0.377210 Eh
Thermal correction to Gibbs Free Energy 0.299570 Eh
Sum of electronic and zero-point Energies -1064.016749 Eh
Sum of electronic and thermal Energies -1063.993947 Eh
Sum of electronic and thermal Enthalpies -1063.993002 Eh
Sum of electronic and thermal Free Energies -1064.070642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3937 0.9778 -2.1330 6.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5329 -109.8754 -131.2204 -0.5409 4.3676 -2.4533

Report data Creative Commons License
This HTML file Creative Commons License