GENERAL INFO

Title: 000077615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -708.395936111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2913 1.3896 -0.5902 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1641 -61.2324 -65.1098 3.0260 -2.8840 0.9395

JOB |

Energies

Energy Value Units
SCF Done: -708.395920072 Eh
Zero-point correction 0.151400 Eh
Thermal correction to Energy 0.161188 Eh
Thermal correction to Enthalpy 0.162133 Eh
Thermal correction to Gibbs Free Energy 0.115353 Eh
Sum of electronic and zero-point Energies -708.244520 Eh
Sum of electronic and thermal Energies -708.234732 Eh
Sum of electronic and thermal Enthalpies -708.233788 Eh
Sum of electronic and thermal Free Energies -708.280568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5284 1.3133 -0.6001 1.5376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1190 -59.3856 -65.2152 3.7687 -2.7186 0.3606

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