GENERAL INFO

Title: 000227511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5
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: -702.198134065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5008 2.3808 -0.6769 2.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6283 -86.6265 -101.1764 15.2902 -2.0717 1.6472

JOB |

Energies

Energy Value Units
SCF Done: -702.198156228 Eh
Zero-point correction 0.276206 Eh
Thermal correction to Energy 0.292038 Eh
Thermal correction to Enthalpy 0.292982 Eh
Thermal correction to Gibbs Free Energy 0.230589 Eh
Sum of electronic and zero-point Energies -701.921950 Eh
Sum of electronic and thermal Energies -701.906118 Eh
Sum of electronic and thermal Enthalpies -701.905174 Eh
Sum of electronic and thermal Free Energies -701.967567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5417 2.2189 1.0777 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9424 -87.0000 -101.4243 -15.1782 -4.7940 0.6735

Report data Creative Commons License
This HTML file Creative Commons License