GENERAL INFO

Title: 000027901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 2 S 1
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: -1167.38968110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9148 -2.0868 -0.1811 2.2857

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5974 -126.9514 -125.0065 -1.4917 3.1973 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -1167.38960000 Eh
Zero-point correction 0.352818 Eh
Thermal correction to Energy 0.371610 Eh
Thermal correction to Enthalpy 0.372554 Eh
Thermal correction to Gibbs Free Energy 0.303894 Eh
Sum of electronic and zero-point Energies -1167.036782 Eh
Sum of electronic and thermal Energies -1167.017990 Eh
Sum of electronic and thermal Enthalpies -1167.017046 Eh
Sum of electronic and thermal Free Energies -1167.085706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7023 -2.1660 0.1999 2.2858

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6612 -127.7421 -125.2300 1.8621 3.0493 0.1813

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