GENERAL INFO

Title: 000180763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1125.40017689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5108 -5.2355 -1.0062 5.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1780 -112.9646 -105.0759 11.0964 -10.5055 2.2078

JOB |

Energies

Energy Value Units
SCF Done: -1125.40017415 Eh
Zero-point correction 0.230331 Eh
Thermal correction to Energy 0.247765 Eh
Thermal correction to Enthalpy 0.248709 Eh
Thermal correction to Gibbs Free Energy 0.182200 Eh
Sum of electronic and zero-point Energies -1125.169843 Eh
Sum of electronic and thermal Energies -1125.152409 Eh
Sum of electronic and thermal Enthalpies -1125.151465 Eh
Sum of electronic and thermal Free Energies -1125.217974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4818 -5.3088 0.5169 5.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6817 -112.2071 -105.7177 -8.6710 -11.4800 -2.9281

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