GENERAL INFO

Title: 000091206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 5 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: -1079.90886904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9122 -1.1144 -0.3613 7.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5463 -132.5383 -132.3748 -23.9274 2.0521 1.8582

JOB |

Energies

Energy Value Units
SCF Done: -1079.90874986 Eh
Zero-point correction 0.322923 Eh
Thermal correction to Energy 0.343735 Eh
Thermal correction to Enthalpy 0.344679 Eh
Thermal correction to Gibbs Free Energy 0.270025 Eh
Sum of electronic and zero-point Energies -1079.585827 Eh
Sum of electronic and thermal Energies -1079.565015 Eh
Sum of electronic and thermal Enthalpies -1079.564071 Eh
Sum of electronic and thermal Free Energies -1079.638725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9298 0.9589 -0.4564 7.0107

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4673 -133.7412 -131.7844 -24.0073 3.0001 -1.3132

Report data Creative Commons License
This HTML file Creative Commons License