GENERAL INFO

Title: 000028572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 Cl 1 N 3 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: -1849.34770128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2391 -0.0288 -0.0026 7.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1341 -125.0746 -123.9108 0.0530 -0.0062 -0.0072

JOB |

Energies

Energy Value Units
SCF Done: -1849.34770161 Eh
Zero-point correction 0.276968 Eh
Thermal correction to Energy 0.297678 Eh
Thermal correction to Enthalpy 0.298622 Eh
Thermal correction to Gibbs Free Energy 0.223318 Eh
Sum of electronic and zero-point Energies -1849.070734 Eh
Sum of electronic and thermal Energies -1849.050024 Eh
Sum of electronic and thermal Enthalpies -1849.049080 Eh
Sum of electronic and thermal Free Energies -1849.124383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2391 0.0008 0.0022 7.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4581 -125.0745 -123.9108 -0.0016 0.0069 -0.0001

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