GENERAL INFO

Title: 000148433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 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: -838.578990801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9379 -0.0017 -0.1923 1.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8265 -76.5499 -76.6909 -0.0148 -2.5060 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -838.578974815 Eh
Zero-point correction 0.160130 Eh
Thermal correction to Energy 0.170543 Eh
Thermal correction to Enthalpy 0.171487 Eh
Thermal correction to Gibbs Free Energy 0.123189 Eh
Sum of electronic and zero-point Energies -838.418844 Eh
Sum of electronic and thermal Energies -838.408432 Eh
Sum of electronic and thermal Enthalpies -838.407488 Eh
Sum of electronic and thermal Free Energies -838.455786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9444 -0.1128 -0.0002 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5748 -76.8817 -76.5503 1.1623 -0.0028 0.0117

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