GENERAL INFO

Title: 000269175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN3O
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: -1086.88886379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3106 3.7000 2.4779 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2330 -98.1562 -99.1209 10.2713 15.9053 -0.5241

JOB |

Energies

Energy Value Units
SCF Done: -1086.88886001 Eh
Zero-point correction 0.207960 Eh
Thermal correction to Energy 0.223246 Eh
Thermal correction to Enthalpy 0.224191 Eh
Thermal correction to Gibbs Free Energy 0.164253 Eh
Sum of electronic and zero-point Energies -1086.680900 Eh
Sum of electronic and thermal Energies -1086.665614 Eh
Sum of electronic and thermal Enthalpies -1086.664669 Eh
Sum of electronic and thermal Free Energies -1086.724607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0032 -3.9961 2.1380 4.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8362 -95.1102 -98.4766 -22.6663 -0.5613 3.0780

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