GENERAL INFO

Title: 000092367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 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: -322.785689644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5622 -0.3547 -0.3553 1.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1708 -44.6178 -44.6363 2.0991 -1.5917 -0.5873

JOB |

Energies

Energy Value Units
SCF Done: -322.785668728 Eh
Zero-point correction 0.155024 Eh
Thermal correction to Energy 0.164166 Eh
Thermal correction to Enthalpy 0.165110 Eh
Thermal correction to Gibbs Free Energy 0.120178 Eh
Sum of electronic and zero-point Energies -322.630645 Eh
Sum of electronic and thermal Energies -322.621503 Eh
Sum of electronic and thermal Enthalpies -322.620559 Eh
Sum of electronic and thermal Free Energies -322.665491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5788 0.4453 0.0452 1.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1830 -45.0638 -44.0761 -0.7882 2.5223 -0.2087

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