GENERAL INFO

Title: 000262583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168317
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: -783.727958585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0548 -4.5607 2.5952 5.2477

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9730 -64.8823 -63.2345 -1.0568 3.6102 4.9552

JOB |

Energies

Energy Value Units
SCF Done: -783.727973262 Eh
Zero-point correction 0.170321 Eh
Thermal correction to Energy 0.182691 Eh
Thermal correction to Enthalpy 0.183635 Eh
Thermal correction to Gibbs Free Energy 0.129335 Eh
Sum of electronic and zero-point Energies -783.557652 Eh
Sum of electronic and thermal Energies -783.545282 Eh
Sum of electronic and thermal Enthalpies -783.544338 Eh
Sum of electronic and thermal Free Energies -783.598638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3951 2.1494 -4.7711 5.2478

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7477 -58.7420 -67.3879 -0.3989 -4.8190 1.7770

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