GENERAL INFO

Title: 000256027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4S
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: -1315.64054152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0301 -9.7735 0.0417 9.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5413 -144.6065 -136.5979 -0.1682 -17.2798 0.0805

JOB |

Energies

Energy Value Units
SCF Done: -1315.64055135 Eh
Zero-point correction 0.258407 Eh
Thermal correction to Energy 0.278405 Eh
Thermal correction to Enthalpy 0.279349 Eh
Thermal correction to Gibbs Free Energy 0.205416 Eh
Sum of electronic and zero-point Energies -1315.382144 Eh
Sum of electronic and thermal Energies -1315.362147 Eh
Sum of electronic and thermal Enthalpies -1315.361203 Eh
Sum of electronic and thermal Free Energies -1315.435135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0076 9.7742 -0.0085 9.7742

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0485 -141.3904 -133.0871 0.0246 18.6056 -0.0212

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