GENERAL INFO

Title: 000213568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N5
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: -741.471165461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0204 -2.7631 0.1574 2.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7448 -98.8253 -100.8982 0.1201 -0.0025 0.4854

JOB |

Energies

Energy Value Units
SCF Done: -741.471165837 Eh
Zero-point correction 0.305785 Eh
Thermal correction to Energy 0.321192 Eh
Thermal correction to Enthalpy 0.322136 Eh
Thermal correction to Gibbs Free Energy 0.262096 Eh
Sum of electronic and zero-point Energies -741.165380 Eh
Sum of electronic and thermal Energies -741.149974 Eh
Sum of electronic and thermal Enthalpies -741.149030 Eh
Sum of electronic and thermal Free Energies -741.209070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.7638 0.1464 2.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7440 -99.0578 -100.8934 0.0093 0.0014 0.4914

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