GENERAL INFO

Title: 000248355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150613
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: -897.789904184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3425 -0.0008 4.8060 4.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7397 -80.6381 -83.1510 -0.0025 11.8092 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -897.789907497 Eh
Zero-point correction 0.188463 Eh
Thermal correction to Energy 0.201676 Eh
Thermal correction to Enthalpy 0.202620 Eh
Thermal correction to Gibbs Free Energy 0.146470 Eh
Sum of electronic and zero-point Energies -897.601445 Eh
Sum of electronic and thermal Energies -897.588232 Eh
Sum of electronic and thermal Enthalpies -897.587288 Eh
Sum of electronic and thermal Free Energies -897.643438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3127 -0.0003 4.8080 4.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0921 -80.6381 -82.7833 -0.0009 10.3797 -0.0002

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