GENERAL INFO

Title: 000086977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 4 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: -1087.28557468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4446 -5.7744 0.0132 6.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7249 -105.1686 -95.0336 -5.6161 0.0481 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1087.28557188 Eh
Zero-point correction 0.223043 Eh
Thermal correction to Energy 0.239674 Eh
Thermal correction to Enthalpy 0.240618 Eh
Thermal correction to Gibbs Free Energy 0.175865 Eh
Sum of electronic and zero-point Energies -1087.062529 Eh
Sum of electronic and thermal Energies -1087.045898 Eh
Sum of electronic and thermal Enthalpies -1087.044954 Eh
Sum of electronic and thermal Free Energies -1087.109707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3981 -5.8019 0.0025 6.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3992 -104.0948 -95.0336 -3.9585 0.0352 -0.0131

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