GENERAL INFO

Title: 000065716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -1040.65271551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7623 1.7108 -0.3041 6.9819

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0809 -117.2495 -126.5179 14.7971 -10.4819 3.7399

JOB |

Energies

Energy Value Units
SCF Done: -1040.65268296 Eh
Zero-point correction 0.294568 Eh
Thermal correction to Energy 0.314933 Eh
Thermal correction to Enthalpy 0.315877 Eh
Thermal correction to Gibbs Free Energy 0.241184 Eh
Sum of electronic and zero-point Energies -1040.358115 Eh
Sum of electronic and thermal Energies -1040.337750 Eh
Sum of electronic and thermal Enthalpies -1040.336806 Eh
Sum of electronic and thermal Free Energies -1040.411499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7416 -1.8103 -0.1345 6.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6841 -118.3832 -125.4729 -15.3371 8.9403 5.3313

Report data Creative Commons License
This HTML file Creative Commons License