GENERAL INFO

Title: 000068259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 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: -783.314794335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 1.0804 -0.0250 1.1886

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5612 -66.8012 -78.4892 -0.0857 -0.5799 -0.3081

JOB |

Energies

Energy Value Units
SCF Done: -783.314770008 Eh
Zero-point correction 0.143457 Eh
Thermal correction to Energy 0.152303 Eh
Thermal correction to Enthalpy 0.153247 Eh
Thermal correction to Gibbs Free Energy 0.109448 Eh
Sum of electronic and zero-point Energies -783.171313 Eh
Sum of electronic and thermal Energies -783.162467 Eh
Sum of electronic and thermal Enthalpies -783.161523 Eh
Sum of electronic and thermal Free Energies -783.205322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0470 1.1876 0.0044 1.1885

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1066 -64.8541 -78.5118 3.2882 0.0191 -0.0032

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