GENERAL INFO

Title: 000067262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 O 1 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: -896.497526729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0975 3.4110 -2.5532 4.2618

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0494 -83.0897 -87.4149 3.0101 0.6079 1.7292

JOB |

Energies

Energy Value Units
SCF Done: -896.497545826 Eh
Zero-point correction 0.154477 Eh
Thermal correction to Energy 0.165141 Eh
Thermal correction to Enthalpy 0.166086 Eh
Thermal correction to Gibbs Free Energy 0.116907 Eh
Sum of electronic and zero-point Energies -896.343069 Eh
Sum of electronic and thermal Energies -896.332404 Eh
Sum of electronic and thermal Enthalpies -896.331460 Eh
Sum of electronic and thermal Free Energies -896.380638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4244 -4.1916 0.6456 4.2622

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5213 -83.4840 -85.0050 -3.5731 -0.9309 2.2170

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