GENERAL INFO

Title: 000147392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87218
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: -322.788631708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7016 1.3399 -0.0089 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9330 -41.4932 -45.6685 4.3338 -3.1042 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -322.788614434 Eh
Zero-point correction 0.159739 Eh
Thermal correction to Energy 0.166729 Eh
Thermal correction to Enthalpy 0.167673 Eh
Thermal correction to Gibbs Free Energy 0.129397 Eh
Sum of electronic and zero-point Energies -322.628875 Eh
Sum of electronic and thermal Energies -322.621886 Eh
Sum of electronic and thermal Enthalpies -322.620941 Eh
Sum of electronic and thermal Free Energies -322.659217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6628 1.3593 0.0237 1.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4017 -41.7942 -45.9457 -4.3149 -2.7666 -0.3645

Report data Creative Commons License
This HTML file Creative Commons License