GENERAL INFO

Title: 000295501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16O4S
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: -1050.59367930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 -2.4645 2.6470 3.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7460 -95.2101 -90.1746 -7.3430 -0.1834 4.7908

JOB |

Energies

Energy Value Units
SCF Done: -1050.59365585 Eh
Zero-point correction 0.242413 Eh
Thermal correction to Energy 0.258251 Eh
Thermal correction to Enthalpy 0.259195 Eh
Thermal correction to Gibbs Free Energy 0.198397 Eh
Sum of electronic and zero-point Energies -1050.351242 Eh
Sum of electronic and thermal Energies -1050.335405 Eh
Sum of electronic and thermal Enthalpies -1050.334461 Eh
Sum of electronic and thermal Free Energies -1050.395259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9281 3.2297 1.4953 3.6781

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2514 -94.9461 -88.1487 -6.1204 3.1520 -2.0553

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