GENERAL INFO

Title: 000038098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 4
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: -779.243457825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1576 0.7062 -2.0382 5.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0575 -94.9166 -85.5322 -6.5314 -5.1357 -1.5064

JOB |

Energies

Energy Value Units
SCF Done: -779.243535675 Eh
Zero-point correction 0.266636 Eh
Thermal correction to Energy 0.282882 Eh
Thermal correction to Enthalpy 0.283826 Eh
Thermal correction to Gibbs Free Energy 0.222221 Eh
Sum of electronic and zero-point Energies -778.976900 Eh
Sum of electronic and thermal Energies -778.960654 Eh
Sum of electronic and thermal Enthalpies -778.959710 Eh
Sum of electronic and thermal Free Energies -779.021315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1355 1.0523 1.9423 5.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1944 -92.9842 -86.5808 5.1053 -6.7835 3.3870

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