GENERAL INFO

Title: 000255897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N5
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: -664.168964800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3558 1.3468 0.0503 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6934 -87.6146 -90.7404 1.8029 4.0579 -1.2344

JOB |

Energies

Energy Value Units
SCF Done: -664.168949449 Eh
Zero-point correction 0.272593 Eh
Thermal correction to Energy 0.286325 Eh
Thermal correction to Enthalpy 0.287269 Eh
Thermal correction to Gibbs Free Energy 0.231985 Eh
Sum of electronic and zero-point Energies -663.896357 Eh
Sum of electronic and thermal Energies -663.882625 Eh
Sum of electronic and thermal Enthalpies -663.881681 Eh
Sum of electronic and thermal Free Energies -663.936964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3791 1.3190 0.1073 1.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4916 -87.7345 -90.8126 1.2650 4.1518 -1.2182

Report data Creative Commons License
This HTML file Creative Commons License