GENERAL INFO

Title: 000265111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10OS
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: -821.585403235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8284 0.0929 2.8093 5.5870

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2578 -65.2752 -75.5290 2.7135 5.0806 0.5333

JOB |

Energies

Energy Value Units
SCF Done: -821.585412102 Eh
Zero-point correction 0.163211 Eh
Thermal correction to Energy 0.173806 Eh
Thermal correction to Enthalpy 0.174751 Eh
Thermal correction to Gibbs Free Energy 0.124425 Eh
Sum of electronic and zero-point Energies -821.422201 Eh
Sum of electronic and thermal Energies -821.411606 Eh
Sum of electronic and thermal Enthalpies -821.410662 Eh
Sum of electronic and thermal Free Energies -821.460987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8954 0.1780 2.6868 5.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6120 -65.1875 -75.4217 2.3656 3.8165 0.4174

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