GENERAL INFO

Title: 000018800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13303
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: -1165.05170205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7447 1.3117 -1.3920 4.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5295 -108.6819 -131.7782 2.6893 -1.5974 -5.2327

JOB |

Energies

Energy Value Units
SCF Done: -1165.05169492 Eh
Zero-point correction 0.307818 Eh
Thermal correction to Energy 0.326837 Eh
Thermal correction to Enthalpy 0.327781 Eh
Thermal correction to Gibbs Free Energy 0.255630 Eh
Sum of electronic and zero-point Energies -1164.743877 Eh
Sum of electronic and thermal Energies -1164.724858 Eh
Sum of electronic and thermal Enthalpies -1164.723914 Eh
Sum of electronic and thermal Free Energies -1164.796065 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6628 -1.6637 -1.2262 4.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0534 -107.1895 -132.4330 4.2558 0.6889 3.4397

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