GENERAL INFO

Title: 000006833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1472.00864194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3781 -0.0944 0.0019 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5514 -123.1106 -129.1094 -5.0284 1.2458 -3.7521

JOB |

Energies

Energy Value Units
SCF Done: -1472.00862933 Eh
Zero-point correction 0.326795 Eh
Thermal correction to Energy 0.347459 Eh
Thermal correction to Enthalpy 0.348403 Eh
Thermal correction to Gibbs Free Energy 0.275041 Eh
Sum of electronic and zero-point Energies -1471.681834 Eh
Sum of electronic and thermal Energies -1471.661170 Eh
Sum of electronic and thermal Enthalpies -1471.660226 Eh
Sum of electronic and thermal Free Energies -1471.733588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 0.3143 0.0268 1.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5662 -122.1887 -128.5318 5.0335 -0.7627 -4.2430

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