GENERAL INFO

Title: 000180931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 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: -835.002504256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1133 -3.7416 0.0593 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3699 -95.9983 -113.4139 -12.4925 -0.8991 -2.2885

JOB |

Energies

Energy Value Units
SCF Done: -835.002527719 Eh
Zero-point correction 0.256963 Eh
Thermal correction to Energy 0.274259 Eh
Thermal correction to Enthalpy 0.275203 Eh
Thermal correction to Gibbs Free Energy 0.209816 Eh
Sum of electronic and zero-point Energies -834.745564 Eh
Sum of electronic and thermal Energies -834.728269 Eh
Sum of electronic and thermal Enthalpies -834.727325 Eh
Sum of electronic and thermal Free Energies -834.792712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1081 -3.7437 -0.1432 4.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4452 -96.6505 -113.2678 11.7266 -0.8705 2.6633

Report data Creative Commons License
This HTML file Creative Commons License