GENERAL INFO

Title: 000270959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -936.007210444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0285 0.0893 -2.3910 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0816 -75.1510 -89.5605 2.6584 -8.8181 -0.6121

JOB |

Energies

Energy Value Units
SCF Done: -936.007205850 Eh
Zero-point correction 0.196417 Eh
Thermal correction to Energy 0.209902 Eh
Thermal correction to Enthalpy 0.210846 Eh
Thermal correction to Gibbs Free Energy 0.153435 Eh
Sum of electronic and zero-point Energies -935.810789 Eh
Sum of electronic and thermal Energies -935.797304 Eh
Sum of electronic and thermal Enthalpies -935.796360 Eh
Sum of electronic and thermal Free Energies -935.853771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1216 0.0460 2.3503 2.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1718 -75.2538 -88.4376 -2.1687 8.4832 -1.3755

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