GENERAL INFO

Title: 000293760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O
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: -815.394231126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4462 0.6504 -2.4951 2.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2097 -100.9596 -105.0206 -6.9697 -3.7187 -0.6754

JOB |

Energies

Energy Value Units
SCF Done: -815.394203687 Eh
Zero-point correction 0.284137 Eh
Thermal correction to Energy 0.301935 Eh
Thermal correction to Enthalpy 0.302880 Eh
Thermal correction to Gibbs Free Energy 0.240151 Eh
Sum of electronic and zero-point Energies -815.110067 Eh
Sum of electronic and thermal Energies -815.092268 Eh
Sum of electronic and thermal Enthalpies -815.091324 Eh
Sum of electronic and thermal Free Energies -815.154053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4277 0.2850 2.5727 2.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0861 -102.6246 -104.5055 7.3612 -2.1754 1.2782

Report data Creative Commons License
This HTML file Creative Commons License