GENERAL INFO

Title: 000190443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1164.98257596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7330 -2.2321 -0.1035 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1305 -114.1031 -131.8753 3.3567 -2.6830 1.6445

JOB |

Energies

Energy Value Units
SCF Done: -1164.98254732 Eh
Zero-point correction 0.308144 Eh
Thermal correction to Energy 0.325601 Eh
Thermal correction to Enthalpy 0.326545 Eh
Thermal correction to Gibbs Free Energy 0.261569 Eh
Sum of electronic and zero-point Energies -1164.674403 Eh
Sum of electronic and thermal Energies -1164.656947 Eh
Sum of electronic and thermal Enthalpies -1164.656003 Eh
Sum of electronic and thermal Free Energies -1164.720978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5131 -2.5555 0.2367 4.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8421 -113.3931 -131.7943 3.3237 -3.5378 -0.2323

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