GENERAL INFO

Title: 000298366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8ClN3O2
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: -1197.74939819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 -1.2409 2.1650 2.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3285 -103.2471 -96.5022 -5.5654 9.4723 -6.9331

JOB |

Energies

Energy Value Units
SCF Done: -1197.74937126 Eh
Zero-point correction 0.175660 Eh
Thermal correction to Energy 0.189934 Eh
Thermal correction to Enthalpy 0.190878 Eh
Thermal correction to Gibbs Free Energy 0.132583 Eh
Sum of electronic and zero-point Energies -1197.573712 Eh
Sum of electronic and thermal Energies -1197.559437 Eh
Sum of electronic and thermal Enthalpies -1197.558493 Eh
Sum of electronic and thermal Free Energies -1197.616788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5785 -2.5059 -0.0243 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2569 -91.8256 -107.5642 11.3187 0.0369 -0.0573

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