GENERAL INFO

Title: 000248685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O
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: -1256.31137269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3940 0.9274 -0.0536 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8112 -107.5549 -121.8380 -11.1937 -0.5593 -0.2796

JOB |

Energies

Energy Value Units
SCF Done: -1256.31139319 Eh
Zero-point correction 0.242613 Eh
Thermal correction to Energy 0.260077 Eh
Thermal correction to Enthalpy 0.261021 Eh
Thermal correction to Gibbs Free Energy 0.194728 Eh
Sum of electronic and zero-point Energies -1256.068780 Eh
Sum of electronic and thermal Energies -1256.051316 Eh
Sum of electronic and thermal Enthalpies -1256.050372 Eh
Sum of electronic and thermal Free Energies -1256.116665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3467 1.2102 -0.0312 6.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7743 -107.1094 -121.8307 8.8429 -0.3425 -0.0088

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