GENERAL INFO

Title: 000045201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 Cl 2 N 1 S 2
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: -2124.43440701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3441 4.0877 0.0882 4.1031

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8027 -124.4955 -122.5712 0.6079 0.2346 -1.0348

JOB |

Energies

Energy Value Units
SCF Done: -2124.43441056 Eh
Zero-point correction 0.270248 Eh
Thermal correction to Energy 0.289719 Eh
Thermal correction to Enthalpy 0.290663 Eh
Thermal correction to Gibbs Free Energy 0.216529 Eh
Sum of electronic and zero-point Energies -2124.164163 Eh
Sum of electronic and thermal Energies -2124.144692 Eh
Sum of electronic and thermal Enthalpies -2124.143748 Eh
Sum of electronic and thermal Free Energies -2124.217882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 4.0811 -0.1524 4.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7785 -121.2899 -122.5971 -0.8051 0.2400 0.9218

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