GENERAL INFO

Title: 000005484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 1 S 2
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: -1431.57041552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5229 -0.9272 -0.8390 1.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6601 -110.6666 -122.0478 2.1345 -5.0338 -3.4435

JOB |

Energies

Energy Value Units
SCF Done: -1431.57039399 Eh
Zero-point correction 0.279391 Eh
Thermal correction to Energy 0.296560 Eh
Thermal correction to Enthalpy 0.297505 Eh
Thermal correction to Gibbs Free Energy 0.232940 Eh
Sum of electronic and zero-point Energies -1431.291003 Eh
Sum of electronic and thermal Energies -1431.273834 Eh
Sum of electronic and thermal Enthalpies -1431.272889 Eh
Sum of electronic and thermal Free Energies -1431.337454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7612 -0.3585 -0.8082 1.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5666 -109.1901 -122.6795 0.9253 -3.6477 -4.1247

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