GENERAL INFO

Title: 000004592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 6 O 1
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: -984.866685064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 -0.6648 -0.9286 1.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1502 -113.8936 -125.0551 -12.7879 3.1456 10.6898

JOB |

Energies

Energy Value Units
SCF Done: -984.866665447 Eh
Zero-point correction 0.320588 Eh
Thermal correction to Energy 0.340264 Eh
Thermal correction to Enthalpy 0.341208 Eh
Thermal correction to Gibbs Free Energy 0.268304 Eh
Sum of electronic and zero-point Energies -984.546077 Eh
Sum of electronic and thermal Energies -984.526401 Eh
Sum of electronic and thermal Enthalpies -984.525457 Eh
Sum of electronic and thermal Free Energies -984.598361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 0.6237 -0.9844 1.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6250 -119.3038 -123.3655 -13.4677 -0.8660 -10.8701

Report data Creative Commons License
This HTML file Creative Commons License