GENERAL INFO

Title: 000268510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4S
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: -1316.87584563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4006 -3.6779 2.0402 4.8427

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5273 -135.1847 -136.0898 0.2688 -4.0991 14.9489

JOB |

Energies

Energy Value Units
SCF Done: -1316.87579862 Eh
Zero-point correction 0.280875 Eh
Thermal correction to Energy 0.302085 Eh
Thermal correction to Enthalpy 0.303029 Eh
Thermal correction to Gibbs Free Energy 0.225439 Eh
Sum of electronic and zero-point Energies -1316.594924 Eh
Sum of electronic and thermal Energies -1316.573714 Eh
Sum of electronic and thermal Enthalpies -1316.572770 Eh
Sum of electronic and thermal Free Energies -1316.650360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2646 3.6689 -2.2058 4.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7043 -133.8357 -137.3433 -1.4621 4.3877 14.3951

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