GENERAL INFO

Title: 000287578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184755
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: -823.009102230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4578 -3.9258 -0.6843 4.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3772 -70.7942 -76.0866 -5.3531 -9.4844 -0.7327

JOB |

Energies

Energy Value Units
SCF Done: -823.009043353 Eh
Zero-point correction 0.199552 Eh
Thermal correction to Energy 0.212994 Eh
Thermal correction to Enthalpy 0.213938 Eh
Thermal correction to Gibbs Free Energy 0.155681 Eh
Sum of electronic and zero-point Energies -822.809491 Eh
Sum of electronic and thermal Energies -822.796049 Eh
Sum of electronic and thermal Enthalpies -822.795105 Eh
Sum of electronic and thermal Free Energies -822.853362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3307 -0.2236 -3.9909 4.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6677 -76.6114 -71.3013 7.2405 -8.1942 1.2018

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