GENERAL INFO

Title: 000279627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N6O2
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: -985.091060328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6915 1.0813 0.7419 4.8713

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9779 -131.5167 -119.8920 2.0979 -0.2230 -2.0761

JOB |

Energies

Energy Value Units
SCF Done: -985.091061008 Eh
Zero-point correction 0.335784 Eh
Thermal correction to Energy 0.355965 Eh
Thermal correction to Enthalpy 0.356909 Eh
Thermal correction to Gibbs Free Energy 0.285988 Eh
Sum of electronic and zero-point Energies -984.755277 Eh
Sum of electronic and thermal Energies -984.735096 Eh
Sum of electronic and thermal Enthalpies -984.734152 Eh
Sum of electronic and thermal Free Energies -984.805073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6913 1.0413 -0.7979 4.8712

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5554 -131.5632 -119.7720 -2.1222 -0.2131 1.8122

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