GENERAL INFO

Title: 000246730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN3O
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: -1199.83762468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8188 -1.9513 -0.1598 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8011 -111.1337 -113.9755 -4.7211 -2.1768 -2.9346

JOB |

Energies

Energy Value Units
SCF Done: -1199.83759946 Eh
Zero-point correction 0.203421 Eh
Thermal correction to Energy 0.218881 Eh
Thermal correction to Enthalpy 0.219825 Eh
Thermal correction to Gibbs Free Energy 0.157823 Eh
Sum of electronic and zero-point Energies -1199.634178 Eh
Sum of electronic and thermal Energies -1199.618719 Eh
Sum of electronic and thermal Enthalpies -1199.617774 Eh
Sum of electronic and thermal Free Energies -1199.679776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9112 1.8115 -0.1485 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7804 -111.4088 -113.9348 -5.9537 2.3608 2.9463

Report data Creative Commons License
This HTML file Creative Commons License