GENERAL INFO

Title: 000268544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164337
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: -936.008621691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1999 1.7279 0.6856 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9091 -83.3460 -86.2775 0.9469 -5.7306 -0.6123

JOB |

Energies

Energy Value Units
SCF Done: -936.008553595 Eh
Zero-point correction 0.195928 Eh
Thermal correction to Energy 0.209603 Eh
Thermal correction to Enthalpy 0.210547 Eh
Thermal correction to Gibbs Free Energy 0.152500 Eh
Sum of electronic and zero-point Energies -935.812625 Eh
Sum of electronic and thermal Energies -935.798951 Eh
Sum of electronic and thermal Enthalpies -935.798007 Eh
Sum of electronic and thermal Free Energies -935.856053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2881 1.6751 0.7790 1.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0810 -82.3340 -85.1227 1.3626 -6.3088 -0.7109

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