GENERAL INFO

Title: 000086445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 4 S 1
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: -1202.66028543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5485 -3.3727 3.2394 6.5236

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1126 -111.0238 -119.8575 -0.6818 0.3171 12.7234

JOB |

Energies

Energy Value Units
SCF Done: -1202.66025156 Eh
Zero-point correction 0.262353 Eh
Thermal correction to Energy 0.281970 Eh
Thermal correction to Enthalpy 0.282914 Eh
Thermal correction to Gibbs Free Energy 0.212018 Eh
Sum of electronic and zero-point Energies -1202.397898 Eh
Sum of electronic and thermal Energies -1202.378282 Eh
Sum of electronic and thermal Enthalpies -1202.377338 Eh
Sum of electronic and thermal Free Energies -1202.448233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8241 3.6634 -3.8103 6.5240

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2433 -107.4573 -124.0094 1.7604 -2.8924 11.0313

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