GENERAL INFO

Title: 000284403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12O3S
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: -1087.10230227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0945 0.9562 4.4328 7.5965

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4335 -100.5125 -109.2642 6.8064 9.3205 7.7029

JOB |

Energies

Energy Value Units
SCF Done: -1087.10231202 Eh
Zero-point correction 0.211746 Eh
Thermal correction to Energy 0.226487 Eh
Thermal correction to Enthalpy 0.227431 Eh
Thermal correction to Gibbs Free Energy 0.168814 Eh
Sum of electronic and zero-point Energies -1086.890566 Eh
Sum of electronic and thermal Energies -1086.875826 Eh
Sum of electronic and thermal Enthalpies -1086.874881 Eh
Sum of electronic and thermal Free Energies -1086.933499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2015 0.2979 4.3774 7.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4842 -104.8123 -104.8792 4.4530 9.2584 8.2521

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