GENERAL INFO

Title: 000186523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3
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: -401.343386423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4411 1.9144 1.0669 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9667 -52.9885 -56.0164 0.4769 6.6778 -0.7612

JOB |

Energies

Energy Value Units
SCF Done: -401.343412675 Eh
Zero-point correction 0.216085 Eh
Thermal correction to Energy 0.225934 Eh
Thermal correction to Enthalpy 0.226878 Eh
Thermal correction to Gibbs Free Energy 0.182770 Eh
Sum of electronic and zero-point Energies -401.127328 Eh
Sum of electronic and thermal Energies -401.117478 Eh
Sum of electronic and thermal Enthalpies -401.116534 Eh
Sum of electronic and thermal Free Energies -401.160642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4743 1.8466 1.1674 2.2356

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8320 -52.7032 -56.2142 -0.0630 6.6932 -0.3917

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