GENERAL INFO

Title: 000250760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5O2
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: -891.772125779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5295 3.3596 0.5319 4.2389

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5633 -118.5575 -112.5562 1.0335 -3.1055 0.2152

JOB |

Energies

Energy Value Units
SCF Done: -891.772110823 Eh
Zero-point correction 0.312260 Eh
Thermal correction to Energy 0.331835 Eh
Thermal correction to Enthalpy 0.332780 Eh
Thermal correction to Gibbs Free Energy 0.262258 Eh
Sum of electronic and zero-point Energies -891.459851 Eh
Sum of electronic and thermal Energies -891.440275 Eh
Sum of electronic and thermal Enthalpies -891.439331 Eh
Sum of electronic and thermal Free Energies -891.509853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4414 -3.4493 0.3298 4.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7769 -118.7755 -112.6547 0.9905 3.0865 -0.5714

Report data Creative Commons License
This HTML file Creative Commons License