GENERAL INFO

Title: 000242427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN4
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: -1182.43877663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3623 0.3993 -0.1281 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5464 -90.0077 -118.6634 0.2459 1.3253 1.8606

JOB |

Energies

Energy Value Units
SCF Done: -1182.43879325 Eh
Zero-point correction 0.260903 Eh
Thermal correction to Energy 0.278600 Eh
Thermal correction to Enthalpy 0.279544 Eh
Thermal correction to Gibbs Free Energy 0.213417 Eh
Sum of electronic and zero-point Energies -1182.177890 Eh
Sum of electronic and thermal Energies -1182.160194 Eh
Sum of electronic and thermal Enthalpies -1182.159249 Eh
Sum of electronic and thermal Free Energies -1182.225376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3412 -0.5531 0.1069 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0726 -90.2655 -118.4956 1.2203 -1.0516 2.8511

Report data Creative Commons License
This HTML file Creative Commons License