GENERAL INFO

Title: 000084345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -745.260729079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6809 1.1612 -0.0054 1.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8587 -58.1887 -71.2670 -2.6286 -0.3471 0.2124

JOB |

Energies

Energy Value Units
SCF Done: -745.260715419 Eh
Zero-point correction 0.139352 Eh
Thermal correction to Energy 0.147704 Eh
Thermal correction to Enthalpy 0.148648 Eh
Thermal correction to Gibbs Free Energy 0.106158 Eh
Sum of electronic and zero-point Energies -745.121364 Eh
Sum of electronic and thermal Energies -745.113012 Eh
Sum of electronic and thermal Enthalpies -745.112067 Eh
Sum of electronic and thermal Free Energies -745.154557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9354 -0.9679 0.0024 1.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5241 -57.0431 -71.2784 -1.7197 -0.0025 0.0041

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