GENERAL INFO

Title: 000023189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 1
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: -606.613644579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2866 -1.3631 -0.0106 1.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8964 -84.0380 -81.3370 -7.4004 -9.8380 -7.9626

JOB |

Energies

Energy Value Units
SCF Done: -606.613677174 Eh
Zero-point correction 0.219201 Eh
Thermal correction to Energy 0.233528 Eh
Thermal correction to Enthalpy 0.234472 Eh
Thermal correction to Gibbs Free Energy 0.176708 Eh
Sum of electronic and zero-point Energies -606.394476 Eh
Sum of electronic and thermal Energies -606.380150 Eh
Sum of electronic and thermal Enthalpies -606.379205 Eh
Sum of electronic and thermal Free Energies -606.436969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3256 1.2764 -0.4515 1.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2340 -78.4906 -84.8333 -3.4967 12.5388 7.6785

Report data Creative Commons License
This HTML file Creative Commons License