GENERAL INFO

Title: 000233342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23ClN2S
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: -1551.87550702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2323 -1.7480 -0.0483 1.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7579 -130.9880 -129.0823 0.3410 -9.1791 4.2398

JOB |

Energies

Energy Value Units
SCF Done: -1551.87555763 Eh
Zero-point correction 0.353403 Eh
Thermal correction to Energy 0.373782 Eh
Thermal correction to Enthalpy 0.374726 Eh
Thermal correction to Gibbs Free Energy 0.301435 Eh
Sum of electronic and zero-point Energies -1551.522154 Eh
Sum of electronic and thermal Energies -1551.501776 Eh
Sum of electronic and thermal Enthalpies -1551.500831 Eh
Sum of electronic and thermal Free Energies -1551.574123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2442 1.4755 -0.9343 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7021 -133.7876 -124.9031 4.6451 7.6959 -0.9722

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