GENERAL INFO

Title: 000275454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O5
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: -1098.76514682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0737 1.3157 3.1442 6.1123

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9197 -122.0140 -128.0141 -15.3686 17.7352 -1.2417

JOB |

Energies

Energy Value Units
SCF Done: -1098.76509488 Eh
Zero-point correction 0.291877 Eh
Thermal correction to Energy 0.311538 Eh
Thermal correction to Enthalpy 0.312482 Eh
Thermal correction to Gibbs Free Energy 0.241903 Eh
Sum of electronic and zero-point Energies -1098.473218 Eh
Sum of electronic and thermal Energies -1098.453557 Eh
Sum of electronic and thermal Enthalpies -1098.452613 Eh
Sum of electronic and thermal Free Energies -1098.523191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9253 0.3839 3.5986 6.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0328 -132.5008 -126.1708 -22.3085 -1.8747 -1.2893

Report data Creative Commons License
This HTML file Creative Commons License