GENERAL INFO

Title: 000144457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 O 2 S 1
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: -783.785228625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3659 -3.1878 -0.0590 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4961 -68.8117 -62.4329 1.0008 0.2262 0.0682

JOB |

Energies

Energy Value Units
SCF Done: -783.785230475 Eh
Zero-point correction 0.172627 Eh
Thermal correction to Energy 0.184578 Eh
Thermal correction to Enthalpy 0.185523 Eh
Thermal correction to Gibbs Free Energy 0.131216 Eh
Sum of electronic and zero-point Energies -783.612603 Eh
Sum of electronic and thermal Energies -783.600652 Eh
Sum of electronic and thermal Enthalpies -783.599708 Eh
Sum of electronic and thermal Free Energies -783.654014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3163 -3.1935 0.0325 3.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7252 -68.5136 -62.4343 -0.2894 0.2032 -0.1396

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