GENERAL INFO

Title: 000268936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10OS
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: -859.665996856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5650 -2.2528 -0.1740 2.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8239 -79.2557 -79.5117 -10.4841 -0.6692 0.5557

JOB |

Energies

Energy Value Units
SCF Done: -859.665998136 Eh
Zero-point correction 0.171803 Eh
Thermal correction to Energy 0.182496 Eh
Thermal correction to Enthalpy 0.183440 Eh
Thermal correction to Gibbs Free Energy 0.135298 Eh
Sum of electronic and zero-point Energies -859.494195 Eh
Sum of electronic and thermal Energies -859.483503 Eh
Sum of electronic and thermal Enthalpies -859.482558 Eh
Sum of electronic and thermal Free Energies -859.530700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5415 -2.2672 0.1958 2.7486

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4691 -80.5828 -79.5421 10.6943 -0.5406 -0.2750

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