GENERAL INFO

Title: 000132427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 8
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: -827.632470361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0838 0.9232 0.1191 3.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1247 -98.5192 -108.9802 12.5626 0.1808 1.1020

JOB |

Energies

Energy Value Units
SCF Done: -827.632471688 Eh
Zero-point correction 0.274480 Eh
Thermal correction to Energy 0.292171 Eh
Thermal correction to Enthalpy 0.293115 Eh
Thermal correction to Gibbs Free Energy 0.228735 Eh
Sum of electronic and zero-point Energies -827.357992 Eh
Sum of electronic and thermal Energies -827.340301 Eh
Sum of electronic and thermal Enthalpies -827.339357 Eh
Sum of electronic and thermal Free Energies -827.403736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0747 -0.9550 0.1027 3.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8230 -98.7601 -109.0192 12.6006 -0.1614 -0.9155

Report data Creative Commons License
This HTML file Creative Commons License