GENERAL INFO

Title: 000022251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -977.182786703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5870 -1.8198 -0.6535 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8090 -101.7044 -97.5350 -1.3194 1.3942 2.7725

JOB |

Energies

Energy Value Units
SCF Done: -977.182788598 Eh
Zero-point correction 0.242768 Eh
Thermal correction to Energy 0.256013 Eh
Thermal correction to Enthalpy 0.256957 Eh
Thermal correction to Gibbs Free Energy 0.201221 Eh
Sum of electronic and zero-point Energies -976.940021 Eh
Sum of electronic and thermal Energies -976.926775 Eh
Sum of electronic and thermal Enthalpies -976.925831 Eh
Sum of electronic and thermal Free Energies -976.981568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5826 1.8978 0.3746 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7033 -97.9805 -101.1025 -0.2957 -1.6175 -3.1153

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