GENERAL INFO

Title: 000234970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137823
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: -815.390873917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2846 0.7594 1.4037 2.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2596 -110.5481 -107.7375 6.1744 -0.5503 0.6504

JOB |

Energies

Energy Value Units
SCF Done: -815.390827977 Eh
Zero-point correction 0.287374 Eh
Thermal correction to Energy 0.303037 Eh
Thermal correction to Enthalpy 0.303981 Eh
Thermal correction to Gibbs Free Energy 0.243105 Eh
Sum of electronic and zero-point Energies -815.103454 Eh
Sum of electronic and thermal Energies -815.087791 Eh
Sum of electronic and thermal Enthalpies -815.086847 Eh
Sum of electronic and thermal Free Energies -815.147722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2624 -1.0427 1.2485 2.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2381 -110.6147 -108.0758 5.3441 1.4242 -1.0575

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