GENERAL INFO

Title: 000233957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15N3
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: -439.383361935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8125 3.1134 -0.2619 3.2283

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4176 -62.1721 -64.2234 -1.9831 0.2151 0.4070

JOB |

Energies

Energy Value Units
SCF Done: -439.383343262 Eh
Zero-point correction 0.219418 Eh
Thermal correction to Energy 0.231034 Eh
Thermal correction to Enthalpy 0.231978 Eh
Thermal correction to Gibbs Free Energy 0.181484 Eh
Sum of electronic and zero-point Energies -439.163925 Eh
Sum of electronic and thermal Energies -439.152310 Eh
Sum of electronic and thermal Enthalpies -439.151365 Eh
Sum of electronic and thermal Free Energies -439.201859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0083 -3.0493 0.3280 3.2284

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8404 -62.1067 -64.2741 2.7051 -0.0649 0.6106

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