GENERAL INFO

Title: 000292540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181052
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: -936.004515246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0377 0.3764 -0.3493 0.5149

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1789 -77.9324 -89.2907 -3.2396 -2.0442 3.0562

JOB |

Energies

Energy Value Units
SCF Done: -936.004519412 Eh
Zero-point correction 0.197145 Eh
Thermal correction to Energy 0.210521 Eh
Thermal correction to Enthalpy 0.211465 Eh
Thermal correction to Gibbs Free Energy 0.153135 Eh
Sum of electronic and zero-point Energies -935.807375 Eh
Sum of electronic and thermal Energies -935.793999 Eh
Sum of electronic and thermal Enthalpies -935.793055 Eh
Sum of electronic and thermal Free Energies -935.851384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0438 0.0819 0.5065 0.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2913 -82.9172 -84.2567 3.4575 -1.7329 -6.4701

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