GENERAL INFO

Title: 000257104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NOS
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: -1149.25982919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9504 1.8904 1.6670 3.1870

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9853 -122.7993 -128.3636 0.4371 -4.1941 -5.1787

JOB |

Energies

Energy Value Units
SCF Done: -1149.25983651 Eh
Zero-point correction 0.333049 Eh
Thermal correction to Energy 0.352735 Eh
Thermal correction to Enthalpy 0.353680 Eh
Thermal correction to Gibbs Free Energy 0.284091 Eh
Sum of electronic and zero-point Energies -1148.926788 Eh
Sum of electronic and thermal Energies -1148.907101 Eh
Sum of electronic and thermal Enthalpies -1148.906157 Eh
Sum of electronic and thermal Free Energies -1148.975745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1563 1.5498 -1.7620 3.1869

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9047 -121.8700 -128.9884 0.2081 -4.4356 4.1511

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