GENERAL INFO

Title: 000195960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -438.188426292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9209 -1.3221 -1.7010 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6726 -63.6950 -56.0501 6.6708 12.0211 0.0175

JOB |

Energies

Energy Value Units
SCF Done: -438.188411248 Eh
Zero-point correction 0.197198 Eh
Thermal correction to Energy 0.207887 Eh
Thermal correction to Enthalpy 0.208831 Eh
Thermal correction to Gibbs Free Energy 0.160074 Eh
Sum of electronic and zero-point Energies -437.991214 Eh
Sum of electronic and thermal Energies -437.980524 Eh
Sum of electronic and thermal Enthalpies -437.979580 Eh
Sum of electronic and thermal Free Energies -438.028337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9416 1.5064 1.5003 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0092 -55.4180 -63.8533 11.2058 7.9712 0.7524

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