GENERAL INFO

Title: 000007952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5689
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: -401.280529370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 -2.6147 2.6147

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3108 -51.3008 -63.3680 0.0000 0.0020 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -401.280622918 Eh
Zero-point correction 0.212431 Eh
Thermal correction to Energy 0.222478 Eh
Thermal correction to Enthalpy 0.223422 Eh
Thermal correction to Gibbs Free Energy 0.178240 Eh
Sum of electronic and zero-point Energies -401.068192 Eh
Sum of electronic and thermal Energies -401.058145 Eh
Sum of electronic and thermal Enthalpies -401.057201 Eh
Sum of electronic and thermal Free Energies -401.102383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0001 2.6146 2.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2997 -51.3099 -63.7408 -0.0007 -0.0045 -0.0041

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