GENERAL INFO

Title: 000228172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H11N3O
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: -397.991170912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7123 -1.2289 -2.8627 3.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2016 -53.0965 -48.6015 -1.7571 6.3293 -1.7218

JOB |

Energies

Energy Value Units
SCF Done: -397.991145708 Eh
Zero-point correction 0.161115 Eh
Thermal correction to Energy 0.171122 Eh
Thermal correction to Enthalpy 0.172066 Eh
Thermal correction to Gibbs Free Energy 0.126171 Eh
Sum of electronic and zero-point Energies -397.830031 Eh
Sum of electronic and thermal Energies -397.820024 Eh
Sum of electronic and thermal Enthalpies -397.819080 Eh
Sum of electronic and thermal Free Energies -397.864974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 -1.7039 -2.8727 3.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4066 -51.7875 -49.6781 4.5378 6.3341 0.6675

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