GENERAL INFO

Title: 000239873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153636
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: -935.915547871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4629 -1.6588 1.1445 2.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6114 -98.9252 -73.3208 -6.8329 -2.1052 -2.1016

JOB |

Energies

Energy Value Units
SCF Done: -935.915637180 Eh
Zero-point correction 0.193316 Eh
Thermal correction to Energy 0.207104 Eh
Thermal correction to Enthalpy 0.208048 Eh
Thermal correction to Gibbs Free Energy 0.150199 Eh
Sum of electronic and zero-point Energies -935.722321 Eh
Sum of electronic and thermal Energies -935.708534 Eh
Sum of electronic and thermal Enthalpies -935.707589 Eh
Sum of electronic and thermal Free Energies -935.765438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3403 -0.5280 -1.9703 2.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2965 -90.7086 -82.8864 3.2943 1.2016 -12.4482

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