GENERAL INFO

Title: 000263360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3S
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: -1279.76994540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5765 -0.2156 3.5305 3.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6150 -121.1399 -139.4426 5.1669 -24.5957 -1.9518

JOB |

Energies

Energy Value Units
SCF Done: -1279.76994165 Eh
Zero-point correction 0.285745 Eh
Thermal correction to Energy 0.305124 Eh
Thermal correction to Enthalpy 0.306068 Eh
Thermal correction to Gibbs Free Energy 0.233994 Eh
Sum of electronic and zero-point Energies -1279.484197 Eh
Sum of electronic and thermal Energies -1279.464817 Eh
Sum of electronic and thermal Enthalpies -1279.463873 Eh
Sum of electronic and thermal Free Energies -1279.535948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5997 0.1789 3.5287 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4006 -121.0781 -138.9485 4.9602 22.9528 2.3230

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