GENERAL INFO

Title: 000206202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NOS2
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: -1509.10827067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3198 -0.0493 0.5912 0.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8488 -128.4978 -124.3135 1.7256 -1.2975 -3.0639

JOB |

Energies

Energy Value Units
SCF Done: -1509.10819253 Eh
Zero-point correction 0.325309 Eh
Thermal correction to Energy 0.345380 Eh
Thermal correction to Enthalpy 0.346324 Eh
Thermal correction to Gibbs Free Energy 0.274904 Eh
Sum of electronic and zero-point Energies -1508.782883 Eh
Sum of electronic and thermal Energies -1508.762813 Eh
Sum of electronic and thermal Enthalpies -1508.761869 Eh
Sum of electronic and thermal Free Energies -1508.833289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3181 0.1869 0.5637 0.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8888 -127.0049 -125.9421 2.0730 0.9936 3.5892

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