GENERAL INFO

Title: 000138051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -860.590702317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0897 -0.7852 0.0245 0.7907

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2898 -74.1970 -91.8545 -2.6552 -0.1509 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -860.590703826 Eh
Zero-point correction 0.177776 Eh
Thermal correction to Energy 0.188957 Eh
Thermal correction to Enthalpy 0.189901 Eh
Thermal correction to Gibbs Free Energy 0.138858 Eh
Sum of electronic and zero-point Energies -860.412928 Eh
Sum of electronic and thermal Energies -860.401747 Eh
Sum of electronic and thermal Enthalpies -860.400802 Eh
Sum of electronic and thermal Free Energies -860.451846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1207 0.7815 0.0042 0.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4256 -73.7824 -91.8642 -2.5704 -0.0140 -0.0167

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