GENERAL INFO

Title: 000073817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43116
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: -745.261856377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2457 1.3264 -0.0001 1.3489

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8300 -61.8424 -71.2521 -2.1406 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -745.261869578 Eh
Zero-point correction 0.139461 Eh
Thermal correction to Energy 0.147832 Eh
Thermal correction to Enthalpy 0.148777 Eh
Thermal correction to Gibbs Free Energy 0.106254 Eh
Sum of electronic and zero-point Energies -745.122409 Eh
Sum of electronic and thermal Energies -745.114037 Eh
Sum of electronic and thermal Enthalpies -745.113093 Eh
Sum of electronic and thermal Free Energies -745.155616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1189 1.3441 0.0001 1.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3292 -60.8795 -71.2526 2.4561 0.0000 0.0007

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