GENERAL INFO

Title: 000281769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8OS
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: -858.411810535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0088 0.8838 -0.0015 0.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6684 -81.9804 -71.4457 -1.7664 -0.0415 0.0649

JOB |

Energies

Energy Value Units
SCF Done: -858.411793084 Eh
Zero-point correction 0.147093 Eh
Thermal correction to Energy 0.156953 Eh
Thermal correction to Enthalpy 0.157897 Eh
Thermal correction to Gibbs Free Energy 0.110537 Eh
Sum of electronic and zero-point Energies -858.264700 Eh
Sum of electronic and thermal Energies -858.254841 Eh
Sum of electronic and thermal Enthalpies -858.253896 Eh
Sum of electronic and thermal Free Energies -858.301256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -0.8814 0.0187 0.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9904 -81.8075 -71.4522 3.0223 -0.0202 0.2673

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