GENERAL INFO

Title: 000267742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10ClN5O3
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: -1459.54504981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6960 -0.7957 -1.5761 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6223 -136.7739 -133.4698 5.7099 -5.6889 5.2463

JOB |

Energies

Energy Value Units
SCF Done: -1459.54503590 Eh
Zero-point correction 0.224474 Eh
Thermal correction to Energy 0.243079 Eh
Thermal correction to Enthalpy 0.244024 Eh
Thermal correction to Gibbs Free Energy 0.173733 Eh
Sum of electronic and zero-point Energies -1459.320562 Eh
Sum of electronic and thermal Energies -1459.301957 Eh
Sum of electronic and thermal Enthalpies -1459.301012 Eh
Sum of electronic and thermal Free Energies -1459.371303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8104 0.1128 -1.6442 2.4482

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5460 -138.5366 -130.6203 8.3524 3.5866 -3.4580

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