GENERAL INFO

Title: 000014467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -362.088088764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5097 0.5078 -0.4383 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4748 -43.6254 -52.7497 5.3616 1.1856 1.3574

JOB |

Energies

Energy Value Units
SCF Done: -362.088077133 Eh
Zero-point correction 0.184371 Eh
Thermal correction to Energy 0.194712 Eh
Thermal correction to Enthalpy 0.195657 Eh
Thermal correction to Gibbs Free Energy 0.149250 Eh
Sum of electronic and zero-point Energies -361.903706 Eh
Sum of electronic and thermal Energies -361.893365 Eh
Sum of electronic and thermal Enthalpies -361.892421 Eh
Sum of electronic and thermal Free Energies -361.938827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5387 -0.0041 0.4943 3.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0806 -42.1862 -52.8837 -4.4080 -0.6463 1.0850

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