GENERAL INFO

Title: 000084346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54917
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: -745.260151717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9552 0.8327 -0.0349 1.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9100 -59.3929 -71.2513 -3.2202 0.2038 -0.5461

JOB |

Energies

Energy Value Units
SCF Done: -745.260160099 Eh
Zero-point correction 0.139049 Eh
Thermal correction to Energy 0.147597 Eh
Thermal correction to Enthalpy 0.148541 Eh
Thermal correction to Gibbs Free Energy 0.104984 Eh
Sum of electronic and zero-point Energies -745.121111 Eh
Sum of electronic and thermal Energies -745.112563 Eh
Sum of electronic and thermal Enthalpies -745.111619 Eh
Sum of electronic and thermal Free Energies -745.155177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0393 0.7252 0.0016 1.2673

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1558 -58.5297 -71.2771 3.0533 -0.0063 0.0004

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