GENERAL INFO

Title: 000170168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1 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: -747.866063099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8087 4.3579 -1.2756 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2759 -69.3171 -64.2068 4.2515 -1.8252 1.7456

JOB |

Energies

Energy Value Units
SCF Done: -747.866054431 Eh
Zero-point correction 0.193866 Eh
Thermal correction to Energy 0.206343 Eh
Thermal correction to Enthalpy 0.207287 Eh
Thermal correction to Gibbs Free Energy 0.154742 Eh
Sum of electronic and zero-point Energies -747.672188 Eh
Sum of electronic and thermal Energies -747.659712 Eh
Sum of electronic and thermal Enthalpies -747.658767 Eh
Sum of electronic and thermal Free Energies -747.711313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8981 4.5237 0.0064 4.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9754 -69.5040 -63.6521 3.5292 -0.5482 -0.4890

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