GENERAL INFO

Title: 000086444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1163.40281928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5996 4.2279 -5.0074 6.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3874 -108.7552 -115.5245 -5.1980 2.1077 6.4364

JOB |

Energies

Energy Value Units
SCF Done: -1163.40279597 Eh
Zero-point correction 0.234253 Eh
Thermal correction to Energy 0.252613 Eh
Thermal correction to Enthalpy 0.253557 Eh
Thermal correction to Gibbs Free Energy 0.185450 Eh
Sum of electronic and zero-point Energies -1163.168543 Eh
Sum of electronic and thermal Energies -1163.150183 Eh
Sum of electronic and thermal Enthalpies -1163.149239 Eh
Sum of electronic and thermal Free Energies -1163.217346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 4.6068 -4.6703 6.5809

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9985 -109.3913 -113.2779 -3.8408 1.8426 5.8719

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