GENERAL INFO

Title: 000284939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NOS
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: -951.795315668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4673 2.7725 0.4297 3.1661

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9746 -85.5276 -94.4565 -1.5887 -1.1560 -1.9129

JOB |

Energies

Energy Value Units
SCF Done: -951.795324641 Eh
Zero-point correction 0.171254 Eh
Thermal correction to Energy 0.183181 Eh
Thermal correction to Enthalpy 0.184125 Eh
Thermal correction to Gibbs Free Energy 0.131457 Eh
Sum of electronic and zero-point Energies -951.624071 Eh
Sum of electronic and thermal Energies -951.612144 Eh
Sum of electronic and thermal Enthalpies -951.611200 Eh
Sum of electronic and thermal Free Energies -951.663867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3423 -2.8343 -0.4343 3.1660

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3481 -86.1612 -94.4649 2.9806 1.4488 -1.9905

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