GENERAL INFO

Title: 000242421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O2
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: -1160.89782658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5394 4.4630 -2.2274 5.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3323 -96.5957 -99.3506 -1.4654 10.5003 -0.9795

JOB |

Energies

Energy Value Units
SCF Done: -1160.89782144 Eh
Zero-point correction 0.194064 Eh
Thermal correction to Energy 0.208128 Eh
Thermal correction to Enthalpy 0.209072 Eh
Thermal correction to Gibbs Free Energy 0.151710 Eh
Sum of electronic and zero-point Energies -1160.703757 Eh
Sum of electronic and thermal Energies -1160.689694 Eh
Sum of electronic and thermal Enthalpies -1160.688750 Eh
Sum of electronic and thermal Free Energies -1160.746112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1805 -2.6823 3.7437 5.5969

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5895 -96.8966 -99.6509 0.4321 -14.5270 -1.6391

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