GENERAL INFO

Title: 000287553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22O4S
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: -1168.39205589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3207 3.2726 -2.0528 4.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4390 -109.1184 -111.4483 -10.0030 -11.5373 2.0421

JOB |

Energies

Energy Value Units
SCF Done: -1168.39204973 Eh
Zero-point correction 0.324424 Eh
Thermal correction to Energy 0.346233 Eh
Thermal correction to Enthalpy 0.347177 Eh
Thermal correction to Gibbs Free Energy 0.270565 Eh
Sum of electronic and zero-point Energies -1168.067626 Eh
Sum of electronic and thermal Energies -1168.045817 Eh
Sum of electronic and thermal Enthalpies -1168.044873 Eh
Sum of electronic and thermal Free Energies -1168.121484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0953 2.7284 2.1981 4.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6350 -113.8721 -111.7901 10.1299 -11.1829 1.4399

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