GENERAL INFO

Title: 000282238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191409
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12O2S
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: -897.723476387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5878 2.8836 -0.1784 8.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8579 -71.5282 -84.1049 8.2447 -0.6851 -5.6755

JOB |

Energies

Energy Value Units
SCF Done: -897.723467965 Eh
Zero-point correction 0.189108 Eh
Thermal correction to Energy 0.201193 Eh
Thermal correction to Enthalpy 0.202137 Eh
Thermal correction to Gibbs Free Energy 0.151100 Eh
Sum of electronic and zero-point Energies -897.534360 Eh
Sum of electronic and thermal Energies -897.522275 Eh
Sum of electronic and thermal Enthalpies -897.521331 Eh
Sum of electronic and thermal Free Energies -897.572368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6238 2.7653 0.3937 8.1194

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6492 -71.5245 -83.9879 -7.4434 -1.1479 5.6181

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