GENERAL INFO

Title: 000286096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.723019782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6114 2.8867 0.3527 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1188 -99.1503 -114.5158 -0.7615 0.7163 0.8468

JOB |

Energies

Energy Value Units
SCF Done: -875.722850756 Eh
Zero-point correction 0.325010 Eh
Thermal correction to Energy 0.343068 Eh
Thermal correction to Enthalpy 0.344012 Eh
Thermal correction to Gibbs Free Energy 0.276901 Eh
Sum of electronic and zero-point Energies -875.397840 Eh
Sum of electronic and thermal Energies -875.379782 Eh
Sum of electronic and thermal Enthalpies -875.378838 Eh
Sum of electronic and thermal Free Energies -875.445949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4680 -1.2398 0.0229 4.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1455 -99.4643 -114.6120 0.4420 0.0076 0.1379

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