GENERAL INFO

Title: 000228631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O2
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: -890.591116074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6837 -0.0157 0.7079 7.7163

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6783 -114.6560 -111.7420 1.6687 0.6722 1.5182

JOB |

Energies

Energy Value Units
SCF Done: -890.591091065 Eh
Zero-point correction 0.291819 Eh
Thermal correction to Energy 0.310142 Eh
Thermal correction to Enthalpy 0.311086 Eh
Thermal correction to Gibbs Free Energy 0.245409 Eh
Sum of electronic and zero-point Energies -890.299272 Eh
Sum of electronic and thermal Energies -890.280949 Eh
Sum of electronic and thermal Enthalpies -890.280005 Eh
Sum of electronic and thermal Free Energies -890.345682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7140 -0.1641 -0.0142 7.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6420 -115.3484 -110.8537 -0.8537 1.3451 0.1292

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