GENERAL INFO

Title: 000290712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10N4
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: -453.079224747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7934 -1.9147 -0.1316 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8365 -56.0316 -63.1135 -0.1059 -3.1262 0.5262

JOB |

Energies

Energy Value Units
SCF Done: -453.079186970 Eh
Zero-point correction 0.163936 Eh
Thermal correction to Energy 0.173962 Eh
Thermal correction to Enthalpy 0.174906 Eh
Thermal correction to Gibbs Free Energy 0.129121 Eh
Sum of electronic and zero-point Energies -452.915251 Eh
Sum of electronic and thermal Energies -452.905225 Eh
Sum of electronic and thermal Enthalpies -452.904281 Eh
Sum of electronic and thermal Free Energies -452.950066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7590 1.9501 -0.0428 2.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1365 -55.9962 -63.1866 0.4128 3.0148 -0.2624

Report data Creative Commons License
This HTML file Creative Commons License