GENERAL INFO

Title: 000046306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 1 O 3 S 3
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: -3011.80418097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6496 2.7581 -0.4765 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6618 -202.7014 -177.1315 -2.0857 20.6988 5.8942

JOB |

Energies

Energy Value Units
SCF Done: -3011.80421957 Eh
Zero-point correction 0.275923 Eh
Thermal correction to Energy 0.303500 Eh
Thermal correction to Enthalpy 0.304444 Eh
Thermal correction to Gibbs Free Energy 0.212305 Eh
Sum of electronic and zero-point Energies -3011.528297 Eh
Sum of electronic and thermal Energies -3011.500720 Eh
Sum of electronic and thermal Enthalpies -3011.499775 Eh
Sum of electronic and thermal Free Energies -3011.591914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8798 -2.5663 -0.6584 3.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3046 -201.8550 -177.4213 0.3528 -20.1879 -8.7965

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