GENERAL INFO

Title: 000223459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4
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: -610.004376978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2131 0.5041 2.0449 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1793 -83.5443 -92.8840 -5.8098 -9.1178 0.1016

JOB |

Energies

Energy Value Units
SCF Done: -610.004348500 Eh
Zero-point correction 0.276989 Eh
Thermal correction to Energy 0.290596 Eh
Thermal correction to Enthalpy 0.291541 Eh
Thermal correction to Gibbs Free Energy 0.233819 Eh
Sum of electronic and zero-point Energies -609.727360 Eh
Sum of electronic and thermal Energies -609.713752 Eh
Sum of electronic and thermal Enthalpies -609.712808 Eh
Sum of electronic and thermal Free Energies -609.770529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 0.0657 -2.1067 2.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0649 -83.9992 -92.6165 3.8019 -10.2824 -1.9313

Report data Creative Commons License
This HTML file Creative Commons License