GENERAL INFO

Title: 000269264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163746
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: -1315.83429310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9224 0.2013 1.1216 2.2347

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3527 -128.1188 -118.6501 2.9302 -9.5453 -6.9655

JOB |

Energies

Energy Value Units
SCF Done: -1315.83433255 Eh
Zero-point correction 0.261746 Eh
Thermal correction to Energy 0.281333 Eh
Thermal correction to Enthalpy 0.282278 Eh
Thermal correction to Gibbs Free Energy 0.210426 Eh
Sum of electronic and zero-point Energies -1315.572587 Eh
Sum of electronic and thermal Energies -1315.552999 Eh
Sum of electronic and thermal Enthalpies -1315.552055 Eh
Sum of electronic and thermal Free Energies -1315.623906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8834 -1.1601 0.3118 2.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3894 -117.7018 -129.7348 9.7064 1.7632 5.3502

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