GENERAL INFO

Title: 000255924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O7S
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: -1467.31839399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9156 -2.5619 4.4060 6.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9976 -132.7827 -153.4632 1.5903 4.6940 -2.6073

JOB |

Energies

Energy Value Units
SCF Done: -1467.31837270 Eh
Zero-point correction 0.305261 Eh
Thermal correction to Energy 0.326826 Eh
Thermal correction to Enthalpy 0.327770 Eh
Thermal correction to Gibbs Free Energy 0.252052 Eh
Sum of electronic and zero-point Energies -1467.013111 Eh
Sum of electronic and thermal Energies -1466.991547 Eh
Sum of electronic and thermal Enthalpies -1466.990602 Eh
Sum of electronic and thermal Free Energies -1467.066321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9102 2.1836 -4.6102 6.4274

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7838 -132.9578 -152.0393 -2.9248 -6.4106 -3.7276

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