GENERAL INFO

Title: 000022505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 4
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: -378.033892873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 0.0096 -1.2293 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9828 -48.2998 -51.8681 -0.7179 0.1116 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -378.033891749 Eh
Zero-point correction 0.170037 Eh
Thermal correction to Energy 0.180565 Eh
Thermal correction to Enthalpy 0.181509 Eh
Thermal correction to Gibbs Free Energy 0.134819 Eh
Sum of electronic and zero-point Energies -377.863855 Eh
Sum of electronic and thermal Energies -377.853327 Eh
Sum of electronic and thermal Enthalpies -377.852383 Eh
Sum of electronic and thermal Free Energies -377.899072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0005 1.2294 1.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.9869 -48.2945 -51.8689 0.7498 0.0025 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License