GENERAL INFO

Title: 000284431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179936
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: -935.810765697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1565 -3.0937 -4.5026 5.8732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0569 -86.1531 -91.1403 -3.6833 -3.8794 -3.9985

JOB |

Energies

Energy Value Units
SCF Done: -935.810730647 Eh
Zero-point correction 0.195128 Eh
Thermal correction to Energy 0.207997 Eh
Thermal correction to Enthalpy 0.208941 Eh
Thermal correction to Gibbs Free Energy 0.154173 Eh
Sum of electronic and zero-point Energies -935.615602 Eh
Sum of electronic and thermal Energies -935.602734 Eh
Sum of electronic and thermal Enthalpies -935.601789 Eh
Sum of electronic and thermal Free Energies -935.656557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9535 -0.1061 -5.5372 5.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9965 -84.1032 -93.1310 0.0452 3.4178 -0.1516

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