GENERAL INFO

Title: 000288028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10S
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: -708.395008965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3218 0.2957 -0.5866 1.4760

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8874 -55.2217 -63.3954 0.1753 -3.8970 0.5395

JOB |

Energies

Energy Value Units
SCF Done: -708.394991309 Eh
Zero-point correction 0.152618 Eh
Thermal correction to Energy 0.161834 Eh
Thermal correction to Enthalpy 0.162778 Eh
Thermal correction to Gibbs Free Energy 0.118117 Eh
Sum of electronic and zero-point Energies -708.242373 Eh
Sum of electronic and thermal Energies -708.233158 Eh
Sum of electronic and thermal Enthalpies -708.232214 Eh
Sum of electronic and thermal Free Energies -708.276874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3450 -0.3545 0.4941 1.4761

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1615 -55.2877 -62.8286 -0.5495 3.3851 0.7887

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