GENERAL INFO

Title: 000284507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3S
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: -1089.48261567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0015 -3.2545 -5.8007 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2639 -95.5745 -105.8834 11.0611 8.8445 -2.9657

JOB |

Energies

Energy Value Units
SCF Done: -1089.48254923 Eh
Zero-point correction 0.252474 Eh
Thermal correction to Energy 0.270731 Eh
Thermal correction to Enthalpy 0.271675 Eh
Thermal correction to Gibbs Free Energy 0.201523 Eh
Sum of electronic and zero-point Energies -1089.230075 Eh
Sum of electronic and thermal Energies -1089.211818 Eh
Sum of electronic and thermal Enthalpies -1089.210874 Eh
Sum of electronic and thermal Free Energies -1089.281026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2261 -4.9345 -5.2008 8.3221

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8381 -100.7744 -104.9376 12.7183 3.4911 -4.9756

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