GENERAL INFO

Title: 000152851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1643.95565350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9064 0.8171 -3.2426 3.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6409 -144.5139 -146.1335 -14.1055 1.5869 -0.4957

JOB |

Energies

Energy Value Units
SCF Done: -1643.95565898 Eh
Zero-point correction 0.405817 Eh
Thermal correction to Energy 0.431049 Eh
Thermal correction to Enthalpy 0.431993 Eh
Thermal correction to Gibbs Free Energy 0.348457 Eh
Sum of electronic and zero-point Energies -1643.549842 Eh
Sum of electronic and thermal Energies -1643.524610 Eh
Sum of electronic and thermal Enthalpies -1643.523666 Eh
Sum of electronic and thermal Free Energies -1643.607202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3331 1.8224 2.6291 3.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3312 -148.7546 -146.5036 13.0001 -0.8262 2.7694

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