GENERAL INFO

Title: 000255141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10OS
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: -897.713989385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3258 2.2894 0.0070 2.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9635 -82.1421 -87.0115 -8.1743 -0.0082 0.0066

JOB |

Energies

Energy Value Units
SCF Done: -897.713964156 Eh
Zero-point correction 0.176532 Eh
Thermal correction to Energy 0.188265 Eh
Thermal correction to Enthalpy 0.189209 Eh
Thermal correction to Gibbs Free Energy 0.137955 Eh
Sum of electronic and zero-point Energies -897.537432 Eh
Sum of electronic and thermal Energies -897.525700 Eh
Sum of electronic and thermal Enthalpies -897.524755 Eh
Sum of electronic and thermal Free Energies -897.576009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4914 2.2594 0.0005 2.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1775 -81.8366 -87.0109 -8.9256 0.0036 0.0008

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