GENERAL INFO

Title: 000121814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 Cl 2 N 5 O 3
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: -2034.10692014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3193 0.5613 1.5905 3.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6995 -163.1715 -174.2561 -7.8335 8.1507 1.8557

JOB |

Energies

Energy Value Units
SCF Done: -2034.10691567 Eh
Zero-point correction 0.247892 Eh
Thermal correction to Energy 0.271188 Eh
Thermal correction to Enthalpy 0.272132 Eh
Thermal correction to Gibbs Free Energy 0.191685 Eh
Sum of electronic and zero-point Energies -2033.859023 Eh
Sum of electronic and thermal Energies -2033.835728 Eh
Sum of electronic and thermal Enthalpies -2033.834784 Eh
Sum of electronic and thermal Free Energies -2033.915231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1134 0.4794 -1.9857 3.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5071 -162.2250 -169.9361 17.4159 -10.8599 2.4438

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