GENERAL INFO

Title: 000023839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -898.699308608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 1.4351 0.0003 1.4393

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1940 -80.6249 -95.5257 -0.0122 -0.0004 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -898.699289013 Eh
Zero-point correction 0.186113 Eh
Thermal correction to Energy 0.196971 Eh
Thermal correction to Enthalpy 0.197915 Eh
Thermal correction to Gibbs Free Energy 0.149685 Eh
Sum of electronic and zero-point Energies -898.513176 Eh
Sum of electronic and thermal Energies -898.502318 Eh
Sum of electronic and thermal Enthalpies -898.501374 Eh
Sum of electronic and thermal Free Energies -898.549604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1618 1.4305 0.0003 1.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1967 -80.2134 -95.5256 0.1446 -0.0005 0.0025

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