GENERAL INFO

Title: 000066460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39419
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: -362.062904051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6206 2.6919 -0.1936 3.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0682 -53.3090 -51.0784 -3.6324 0.0586 0.6397

JOB |

Energies

Energy Value Units
SCF Done: -362.062919086 Eh
Zero-point correction 0.183450 Eh
Thermal correction to Energy 0.193904 Eh
Thermal correction to Enthalpy 0.194848 Eh
Thermal correction to Gibbs Free Energy 0.148531 Eh
Sum of electronic and zero-point Energies -361.879469 Eh
Sum of electronic and thermal Energies -361.869016 Eh
Sum of electronic and thermal Enthalpies -361.868071 Eh
Sum of electronic and thermal Free Energies -361.914388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5884 -2.7106 -0.1978 3.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0486 -53.8609 -51.0477 -3.6945 0.2283 -0.6897

Report data Creative Commons License
This HTML file Creative Commons License