GENERAL INFO

Title: 000132238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 Cl 1 N 5 O 2
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: -1499.68073012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0356 -2.0040 -1.8287 5.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1993 -147.5446 -147.6016 22.1375 5.2307 -6.6813

JOB |

Energies

Energy Value Units
SCF Done: -1499.68069952 Eh
Zero-point correction 0.257687 Eh
Thermal correction to Energy 0.277583 Eh
Thermal correction to Enthalpy 0.278527 Eh
Thermal correction to Gibbs Free Energy 0.207018 Eh
Sum of electronic and zero-point Energies -1499.423013 Eh
Sum of electronic and thermal Energies -1499.403116 Eh
Sum of electronic and thermal Enthalpies -1499.402172 Eh
Sum of electronic and thermal Free Energies -1499.473682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2273 -1.4945 1.7787 5.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3443 -143.7620 -147.5389 -26.2181 7.2389 5.9045

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