GENERAL INFO

Title: 000299824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O5S
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: -1200.48790183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9136 4.0019 2.2471 7.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3330 -118.0978 -106.3270 -1.5397 5.4629 -2.0409

JOB |

Energies

Energy Value Units
SCF Done: -1200.48793281 Eh
Zero-point correction 0.235878 Eh
Thermal correction to Energy 0.252361 Eh
Thermal correction to Enthalpy 0.253305 Eh
Thermal correction to Gibbs Free Energy 0.189467 Eh
Sum of electronic and zero-point Energies -1200.252055 Eh
Sum of electronic and thermal Energies -1200.235572 Eh
Sum of electronic and thermal Enthalpies -1200.234628 Eh
Sum of electronic and thermal Free Energies -1200.298466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9193 -3.8211 -2.5291 7.4857

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3136 -116.7842 -106.6498 3.1049 -5.1669 -2.7239

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