GENERAL INFO

Title: 000247233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN2OPS
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: -1810.51189072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5209 -1.2323 2.6969 3.3324

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0947 -109.8292 -124.8582 2.4469 5.5281 0.5963

JOB |

Energies

Energy Value Units
SCF Done: -1810.51174200 Eh
Zero-point correction 0.230785 Eh
Thermal correction to Energy 0.249706 Eh
Thermal correction to Enthalpy 0.250650 Eh
Thermal correction to Gibbs Free Energy 0.179175 Eh
Sum of electronic and zero-point Energies -1810.280957 Eh
Sum of electronic and thermal Energies -1810.262036 Eh
Sum of electronic and thermal Enthalpies -1810.261092 Eh
Sum of electronic and thermal Free Energies -1810.332567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4053 1.5505 -2.5941 3.3329

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8807 -110.3016 -123.8471 -2.7496 -6.0605 1.3740

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