GENERAL INFO

Title: 000251399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155049
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3O2
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: -1198.95159342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7787 -4.0125 0.0246 5.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5822 -97.7673 -98.6430 6.3751 -1.7097 -2.7856

JOB |

Energies

Energy Value Units
SCF Done: -1198.95157033 Eh
Zero-point correction 0.197178 Eh
Thermal correction to Energy 0.212712 Eh
Thermal correction to Enthalpy 0.213656 Eh
Thermal correction to Gibbs Free Energy 0.153177 Eh
Sum of electronic and zero-point Energies -1198.754392 Eh
Sum of electronic and thermal Energies -1198.738858 Eh
Sum of electronic and thermal Enthalpies -1198.737914 Eh
Sum of electronic and thermal Free Energies -1198.798394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8094 3.9089 -0.7682 5.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0003 -96.6049 -99.7124 5.5373 0.0737 2.3530

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