GENERAL INFO

Title: 000273982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O3
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: -1310.75390908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0291 2.5842 -0.6481 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0018 -129.1496 -119.3152 4.9492 -6.2369 3.8611

JOB |

Energies

Energy Value Units
SCF Done: -1310.75388296 Eh
Zero-point correction 0.180607 Eh
Thermal correction to Energy 0.197263 Eh
Thermal correction to Enthalpy 0.198207 Eh
Thermal correction to Gibbs Free Energy 0.132543 Eh
Sum of electronic and zero-point Energies -1310.573276 Eh
Sum of electronic and thermal Energies -1310.556620 Eh
Sum of electronic and thermal Enthalpies -1310.555676 Eh
Sum of electronic and thermal Free Energies -1310.621340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1252 2.5449 -0.1715 4.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4247 -131.0248 -118.3457 -8.5400 -1.3600 0.3852

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