GENERAL INFO

Title: 000091997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 2 S 1
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: -897.931457601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4937 -2.9103 -0.0099 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1133 -82.9552 -80.5582 5.9730 0.0000 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -897.931469532 Eh
Zero-point correction 0.190102 Eh
Thermal correction to Energy 0.202252 Eh
Thermal correction to Enthalpy 0.203196 Eh
Thermal correction to Gibbs Free Energy 0.150253 Eh
Sum of electronic and zero-point Energies -897.741368 Eh
Sum of electronic and thermal Energies -897.729218 Eh
Sum of electronic and thermal Enthalpies -897.728274 Eh
Sum of electronic and thermal Free Energies -897.781217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6120 2.8878 -0.0068 2.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5262 -81.9908 -80.5582 6.5353 0.0240 -0.0169

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