GENERAL INFO

Title: 000222477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2S
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: -783.784979882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3994 -0.2142 -0.0112 0.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9865 -69.8892 -62.4084 -4.3315 -0.0181 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -783.784979267 Eh
Zero-point correction 0.172630 Eh
Thermal correction to Energy 0.184551 Eh
Thermal correction to Enthalpy 0.185495 Eh
Thermal correction to Gibbs Free Energy 0.131750 Eh
Sum of electronic and zero-point Energies -783.612349 Eh
Sum of electronic and thermal Energies -783.600428 Eh
Sum of electronic and thermal Enthalpies -783.599484 Eh
Sum of electronic and thermal Free Energies -783.653229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4002 0.2127 0.0099 0.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0811 -69.8870 -62.4082 4.2567 -0.0064 0.0223

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