GENERAL INFO

Title: 000227381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143251
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: -1149.24901488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2763 3.5388 -1.0792 3.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6384 -128.2884 -123.3523 2.3918 3.9199 11.4544

JOB |

Energies

Energy Value Units
SCF Done: -1149.24895092 Eh
Zero-point correction 0.338257 Eh
Thermal correction to Energy 0.355714 Eh
Thermal correction to Enthalpy 0.356658 Eh
Thermal correction to Gibbs Free Energy 0.289715 Eh
Sum of electronic and zero-point Energies -1148.910694 Eh
Sum of electronic and thermal Energies -1148.893237 Eh
Sum of electronic and thermal Enthalpies -1148.892293 Eh
Sum of electronic and thermal Free Energies -1148.959236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7480 -3.4681 -0.4829 3.9136

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9267 -130.0683 -118.9376 2.1110 -3.3086 -9.8851

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