GENERAL INFO

Title: 000188851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1194.06562392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6747 4.0913 -4.1714 6.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9629 -103.5351 -99.5028 0.2710 -4.2860 -1.7504

JOB |

Energies

Energy Value Units
SCF Done: -1194.06554662 Eh
Zero-point correction 0.187984 Eh
Thermal correction to Energy 0.204057 Eh
Thermal correction to Enthalpy 0.205002 Eh
Thermal correction to Gibbs Free Energy 0.139929 Eh
Sum of electronic and zero-point Energies -1193.877563 Eh
Sum of electronic and thermal Energies -1193.861489 Eh
Sum of electronic and thermal Enthalpies -1193.860545 Eh
Sum of electronic and thermal Free Energies -1193.925617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7224 5.5088 -1.8545 6.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0548 -97.8567 -102.0326 5.4703 -3.2092 -3.3438

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