GENERAL INFO

Title: 000027606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Cl 1 N 5 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: -1462.62883119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3038 3.3305 0.3351 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1759 -136.6239 -139.1267 3.3272 7.3339 6.0536

JOB |

Energies

Energy Value Units
SCF Done: -1462.62882867 Eh
Zero-point correction 0.260814 Eh
Thermal correction to Energy 0.280104 Eh
Thermal correction to Enthalpy 0.281048 Eh
Thermal correction to Gibbs Free Energy 0.209748 Eh
Sum of electronic and zero-point Energies -1462.368015 Eh
Sum of electronic and thermal Energies -1462.348725 Eh
Sum of electronic and thermal Enthalpies -1462.347780 Eh
Sum of electronic and thermal Free Energies -1462.419080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3133 -3.3428 -0.1508 3.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9774 -136.6061 -140.2497 -4.9504 -7.6797 5.8177

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