GENERAL INFO

Title: 000113824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 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: -1473.21725170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9216 -0.4651 1.9427 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8699 -124.8309 -128.6365 -1.2380 2.9290 -0.9543

JOB |

Energies

Energy Value Units
SCF Done: -1473.21718798 Eh
Zero-point correction 0.349766 Eh
Thermal correction to Energy 0.371046 Eh
Thermal correction to Enthalpy 0.371990 Eh
Thermal correction to Gibbs Free Energy 0.293906 Eh
Sum of electronic and zero-point Energies -1472.867422 Eh
Sum of electronic and thermal Energies -1472.846142 Eh
Sum of electronic and thermal Enthalpies -1472.845198 Eh
Sum of electronic and thermal Free Energies -1472.923282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1046 -0.4811 1.8408 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5419 -124.6646 -127.5655 -1.1362 3.0532 -1.2631

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