GENERAL INFO

Title: 000249156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4S
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: -1126.55151095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8239 6.2917 0.0292 6.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4745 -110.5896 -101.6343 -5.0127 0.0441 -0.1001

JOB |

Energies

Energy Value Units
SCF Done: -1126.55149655 Eh
Zero-point correction 0.251528 Eh
Thermal correction to Energy 0.268583 Eh
Thermal correction to Enthalpy 0.269527 Eh
Thermal correction to Gibbs Free Energy 0.204401 Eh
Sum of electronic and zero-point Energies -1126.299968 Eh
Sum of electronic and thermal Energies -1126.282914 Eh
Sum of electronic and thermal Enthalpies -1126.281970 Eh
Sum of electronic and thermal Free Energies -1126.347096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7475 -6.3254 -0.0083 6.8964

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4518 -109.2374 -101.6340 3.2849 -0.0504 -0.0718

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