GENERAL INFO

Title: 000282635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl3NO2S
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: -2598.96639301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9881 -1.2065 0.3376 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5565 -160.7404 -159.9276 12.1475 -7.4652 -0.7079

JOB |

Energies

Energy Value Units
SCF Done: -2598.96644365 Eh
Zero-point correction 0.241719 Eh
Thermal correction to Energy 0.264010 Eh
Thermal correction to Enthalpy 0.264954 Eh
Thermal correction to Gibbs Free Energy 0.186196 Eh
Sum of electronic and zero-point Energies -2598.724724 Eh
Sum of electronic and thermal Energies -2598.702434 Eh
Sum of electronic and thermal Enthalpies -2598.701490 Eh
Sum of electronic and thermal Free Energies -2598.780248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4618 0.6205 -0.1549 1.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2938 -150.5875 -161.1361 -3.9608 4.7587 -2.2759

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