GENERAL INFO

Title: 000212477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3S
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: -1242.96433497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2346 -1.7997 0.0308 1.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3093 -123.9127 -126.0415 1.1773 1.2820 -2.0324

JOB |

Energies

Energy Value Units
SCF Done: -1242.96429837 Eh
Zero-point correction 0.300896 Eh
Thermal correction to Energy 0.320974 Eh
Thermal correction to Enthalpy 0.321918 Eh
Thermal correction to Gibbs Free Energy 0.245066 Eh
Sum of electronic and zero-point Energies -1242.663402 Eh
Sum of electronic and thermal Energies -1242.643325 Eh
Sum of electronic and thermal Enthalpies -1242.642381 Eh
Sum of electronic and thermal Free Energies -1242.719233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1265 -1.7943 -0.2461 1.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1005 -121.8928 -126.7704 0.5592 0.7936 -1.8001

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