GENERAL INFO

Title: 000287580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2S
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: -823.036043125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6022 -3.1245 -0.0413 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7243 -75.8744 -68.7959 -2.1226 -0.0029 -0.1030

JOB |

Energies

Energy Value Units
SCF Done: -823.036043227 Eh
Zero-point correction 0.200524 Eh
Thermal correction to Energy 0.213910 Eh
Thermal correction to Enthalpy 0.214854 Eh
Thermal correction to Gibbs Free Energy 0.156455 Eh
Sum of electronic and zero-point Energies -822.835519 Eh
Sum of electronic and thermal Energies -822.822133 Eh
Sum of electronic and thermal Enthalpies -822.821189 Eh
Sum of electronic and thermal Free Energies -822.879588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5813 -3.1287 0.0013 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9607 -75.6069 -68.7944 2.6907 0.0062 0.0026

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