GENERAL INFO

Title: 000186427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -1125.52436486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2846 -4.2760 -1.8397 4.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2072 -97.9696 -96.2379 8.2392 6.5424 -5.9178

JOB |

Energies

Energy Value Units
SCF Done: -1125.52437834 Eh
Zero-point correction 0.231889 Eh
Thermal correction to Energy 0.249103 Eh
Thermal correction to Enthalpy 0.250048 Eh
Thermal correction to Gibbs Free Energy 0.183706 Eh
Sum of electronic and zero-point Energies -1125.292490 Eh
Sum of electronic and thermal Energies -1125.275275 Eh
Sum of electronic and thermal Enthalpies -1125.274331 Eh
Sum of electronic and thermal Free Energies -1125.340672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4689 4.0999 2.0862 4.8290

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1906 -96.8474 -96.5360 -7.0248 -6.6146 -5.3192

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