GENERAL INFO

Title: 000242005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146568
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: -1199.83318876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7681 3.8509 -2.3664 4.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1681 -109.8841 -106.9681 1.5219 -0.1620 2.6879

JOB |

Energies

Energy Value Units
SCF Done: -1199.83316687 Eh
Zero-point correction 0.202901 Eh
Thermal correction to Energy 0.217679 Eh
Thermal correction to Enthalpy 0.218624 Eh
Thermal correction to Gibbs Free Energy 0.158461 Eh
Sum of electronic and zero-point Energies -1199.630266 Eh
Sum of electronic and thermal Energies -1199.615487 Eh
Sum of electronic and thermal Enthalpies -1199.614543 Eh
Sum of electronic and thermal Free Energies -1199.674706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6924 -4.5320 0.0201 4.5847

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9181 -111.1451 -105.3600 -1.2880 -0.1424 0.3733

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