GENERAL INFO

Title: 000284419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3S
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: -1241.67294951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1466 -3.0371 0.5576 3.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4403 -129.5177 -125.9569 -13.5116 6.5483 1.4419

JOB |

Energies

Energy Value Units
SCF Done: -1241.67290705 Eh
Zero-point correction 0.275719 Eh
Thermal correction to Energy 0.294824 Eh
Thermal correction to Enthalpy 0.295768 Eh
Thermal correction to Gibbs Free Energy 0.223637 Eh
Sum of electronic and zero-point Energies -1241.397188 Eh
Sum of electronic and thermal Energies -1241.378083 Eh
Sum of electronic and thermal Enthalpies -1241.377139 Eh
Sum of electronic and thermal Free Energies -1241.449270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9795 -3.1069 -0.4861 3.2937

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8721 -130.2212 -125.4428 -12.4147 2.1316 -0.0742

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