GENERAL INFO

Title: 000093549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1241.92806567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0756 -5.5729 0.6304 6.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2416 -130.1384 -123.2484 1.4696 3.8197 -6.8749

JOB |

Energies

Energy Value Units
SCF Done: -1241.92802506 Eh
Zero-point correction 0.290304 Eh
Thermal correction to Energy 0.310458 Eh
Thermal correction to Enthalpy 0.311402 Eh
Thermal correction to Gibbs Free Energy 0.238968 Eh
Sum of electronic and zero-point Energies -1241.637721 Eh
Sum of electronic and thermal Energies -1241.617568 Eh
Sum of electronic and thermal Enthalpies -1241.616623 Eh
Sum of electronic and thermal Free Energies -1241.689057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0535 4.9463 0.1345 6.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2757 -126.2750 -126.9678 5.5549 0.8582 -6.5048

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