GENERAL INFO

Title: 000223454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N5
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: -627.226081594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9271 2.1181 -4.7917 7.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2799 -83.9575 -85.4122 4.6738 -13.8351 -2.9261

JOB |

Energies

Energy Value Units
SCF Done: -627.226025486 Eh
Zero-point correction 0.283337 Eh
Thermal correction to Energy 0.298959 Eh
Thermal correction to Enthalpy 0.299903 Eh
Thermal correction to Gibbs Free Energy 0.239136 Eh
Sum of electronic and zero-point Energies -626.942688 Eh
Sum of electronic and thermal Energies -626.927066 Eh
Sum of electronic and thermal Enthalpies -626.926122 Eh
Sum of electronic and thermal Free Energies -626.986890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8131 -1.3978 5.1800 7.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4325 -84.6162 -85.8397 -2.7558 16.0063 -3.1413

Report data Creative Commons License
This HTML file Creative Commons License