GENERAL INFO

Title: 000143658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 1 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: -1092.74921598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7022 -0.4423 0.2521 0.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3302 -111.5665 -116.1878 -10.7547 6.8640 2.0193

JOB |

Energies

Energy Value Units
SCF Done: -1092.74913610 Eh
Zero-point correction 0.294659 Eh
Thermal correction to Energy 0.311503 Eh
Thermal correction to Enthalpy 0.312447 Eh
Thermal correction to Gibbs Free Energy 0.245342 Eh
Sum of electronic and zero-point Energies -1092.454477 Eh
Sum of electronic and thermal Energies -1092.437633 Eh
Sum of electronic and thermal Enthalpies -1092.436689 Eh
Sum of electronic and thermal Free Energies -1092.503794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6981 0.4899 0.1577 0.8673

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7711 -112.2149 -115.2486 -11.9370 -4.5761 -2.7293

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