GENERAL INFO

Title: 000270245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173739
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: -741.390003974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2156 2.2109 -1.8746 3.6484

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3441 -107.2908 -100.8597 5.9478 -9.5276 -2.0618

JOB |

Energies

Energy Value Units
SCF Done: -741.389981768 Eh
Zero-point correction 0.300510 Eh
Thermal correction to Energy 0.318990 Eh
Thermal correction to Enthalpy 0.319934 Eh
Thermal correction to Gibbs Free Energy 0.251375 Eh
Sum of electronic and zero-point Energies -741.089472 Eh
Sum of electronic and thermal Energies -741.070992 Eh
Sum of electronic and thermal Enthalpies -741.070048 Eh
Sum of electronic and thermal Free Energies -741.138606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0949 2.9843 -0.1246 3.6483

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0307 -102.7193 -105.8995 -9.3689 -3.1278 2.6017

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