GENERAL INFO

Title: 000260131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159738
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: -783.788015068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2924 -0.4134 0.0014 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2912 -68.2413 -62.0618 0.0564 -0.0053 0.0297

JOB |

Energies

Energy Value Units
SCF Done: -783.788030344 Eh
Zero-point correction 0.170442 Eh
Thermal correction to Energy 0.181789 Eh
Thermal correction to Enthalpy 0.182733 Eh
Thermal correction to Gibbs Free Energy 0.133436 Eh
Sum of electronic and zero-point Energies -783.617589 Eh
Sum of electronic and thermal Energies -783.606241 Eh
Sum of electronic and thermal Enthalpies -783.605297 Eh
Sum of electronic and thermal Free Energies -783.654595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3208 0.3112 0.0001 1.3570

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7685 -68.1051 -62.0616 1.3405 -0.0009 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License