GENERAL INFO

Title: 000215612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NOS2
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: -1547.15798056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5318 0.6739 0.7507 1.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5553 -132.0775 -129.2319 -6.0552 -2.6976 3.3295

JOB |

Energies

Energy Value Units
SCF Done: -1547.15784922 Eh
Zero-point correction 0.333384 Eh
Thermal correction to Energy 0.353778 Eh
Thermal correction to Enthalpy 0.354722 Eh
Thermal correction to Gibbs Free Energy 0.281799 Eh
Sum of electronic and zero-point Energies -1546.824465 Eh
Sum of electronic and thermal Energies -1546.804072 Eh
Sum of electronic and thermal Enthalpies -1546.803128 Eh
Sum of electronic and thermal Free Energies -1546.876051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4691 0.8793 -0.5524 1.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4587 -131.9377 -130.7302 5.7818 -1.9254 -3.6578

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