GENERAL INFO

Title: 000284331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3S
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: -1049.00764823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 6.2695 -0.0290 6.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1797 -97.7754 -105.6950 -20.5674 -1.3275 1.7957

JOB |

Energies

Energy Value Units
SCF Done: -1049.00766461 Eh
Zero-point correction 0.202027 Eh
Thermal correction to Energy 0.218236 Eh
Thermal correction to Enthalpy 0.219180 Eh
Thermal correction to Gibbs Free Energy 0.156318 Eh
Sum of electronic and zero-point Energies -1048.805638 Eh
Sum of electronic and thermal Energies -1048.789429 Eh
Sum of electronic and thermal Enthalpies -1048.788485 Eh
Sum of electronic and thermal Free Energies -1048.851346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1555 6.2666 -0.1666 6.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9470 -95.0498 -105.5473 20.0864 -2.0544 -2.3118

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