GENERAL INFO

Title: 000152494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 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: -1217.03569298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3848 6.0514 -1.0591 6.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0854 -103.9552 -112.9097 5.5198 -4.5995 -1.4444

JOB |

Energies

Energy Value Units
SCF Done: -1217.03568406 Eh
Zero-point correction 0.213225 Eh
Thermal correction to Energy 0.229277 Eh
Thermal correction to Enthalpy 0.230222 Eh
Thermal correction to Gibbs Free Energy 0.168247 Eh
Sum of electronic and zero-point Energies -1216.822459 Eh
Sum of electronic and thermal Energies -1216.806407 Eh
Sum of electronic and thermal Enthalpies -1216.805463 Eh
Sum of electronic and thermal Free Energies -1216.867437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5659 -5.9591 1.1549 6.5900

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8841 -102.4314 -112.9273 -5.0987 4.2596 -1.8395

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