GENERAL INFO

Title: 000246323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13Cl2N3OS
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: -2097.60879547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4331 -3.4231 4.8253 6.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6416 -143.1028 -140.8391 -1.2450 7.0658 -2.3244

JOB |

Energies

Energy Value Units
SCF Done: -2097.60881139 Eh
Zero-point correction 0.244574 Eh
Thermal correction to Energy 0.264899 Eh
Thermal correction to Enthalpy 0.265844 Eh
Thermal correction to Gibbs Free Energy 0.190844 Eh
Sum of electronic and zero-point Energies -2097.364237 Eh
Sum of electronic and thermal Energies -2097.343912 Eh
Sum of electronic and thermal Enthalpies -2097.342968 Eh
Sum of electronic and thermal Free Energies -2097.417967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9118 4.1362 -3.9142 6.3959

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5606 -141.7611 -141.9546 6.9248 -11.0672 -2.7226

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