GENERAL INFO

Title: 000257304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H13N3
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: -362.090764758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5873 2.3138 1.5173 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.1054 -46.6024 -52.4435 -1.3073 -0.8743 2.5466

JOB |

Energies

Energy Value Units
SCF Done: -362.090753469 Eh
Zero-point correction 0.184350 Eh
Thermal correction to Energy 0.194966 Eh
Thermal correction to Enthalpy 0.195910 Eh
Thermal correction to Gibbs Free Energy 0.147560 Eh
Sum of electronic and zero-point Energies -361.906403 Eh
Sum of electronic and thermal Energies -361.895788 Eh
Sum of electronic and thermal Enthalpies -361.894843 Eh
Sum of electronic and thermal Free Energies -361.943193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4036 2.6267 0.9685 2.8285

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9215 -45.9373 -53.1410 -1.3978 -0.5460 1.1585

Report data Creative Commons License
This HTML file Creative Commons License