GENERAL INFO

Title: 000265560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18N6O4
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: -1058.09291135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2021 1.8652 -0.0718 2.2202

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0056 -113.1191 -124.2074 10.4114 -5.1041 0.7624

JOB |

Energies

Energy Value Units
SCF Done: -1058.09285104 Eh
Zero-point correction 0.308404 Eh
Thermal correction to Energy 0.331063 Eh
Thermal correction to Enthalpy 0.332007 Eh
Thermal correction to Gibbs Free Energy 0.253446 Eh
Sum of electronic and zero-point Energies -1057.784447 Eh
Sum of electronic and thermal Energies -1057.761789 Eh
Sum of electronic and thermal Enthalpies -1057.760844 Eh
Sum of electronic and thermal Free Energies -1057.839406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0273 1.9436 -0.3119 2.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6966 -111.5735 -122.9182 -13.1037 -3.9877 -2.3558

Report data Creative Commons License
This HTML file Creative Commons License