GENERAL INFO

Title: 000186334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1278.78485698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7551 6.8446 -0.2427 7.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7216 -142.2285 -119.8944 0.3920 5.5021 -0.1661

JOB |

Energies

Energy Value Units
SCF Done: -1278.78476663 Eh
Zero-point correction 0.275318 Eh
Thermal correction to Energy 0.295439 Eh
Thermal correction to Enthalpy 0.296384 Eh
Thermal correction to Gibbs Free Energy 0.222153 Eh
Sum of electronic and zero-point Energies -1278.509449 Eh
Sum of electronic and thermal Energies -1278.489327 Eh
Sum of electronic and thermal Enthalpies -1278.488383 Eh
Sum of electronic and thermal Free Energies -1278.562613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5130 -6.8704 -1.2105 7.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4670 -138.7523 -119.9940 -0.6738 -5.8845 -2.2582

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