GENERAL INFO

Title: 000061070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 7 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: -1393.66183374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5498 -1.2277 2.0545 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0331 -117.1831 -139.9680 15.2289 -6.6284 2.7676

JOB |

Energies

Energy Value Units
SCF Done: -1393.66182618 Eh
Zero-point correction 0.332491 Eh
Thermal correction to Energy 0.357428 Eh
Thermal correction to Enthalpy 0.358372 Eh
Thermal correction to Gibbs Free Energy 0.273890 Eh
Sum of electronic and zero-point Energies -1393.329335 Eh
Sum of electronic and thermal Energies -1393.304398 Eh
Sum of electronic and thermal Enthalpies -1393.303454 Eh
Sum of electronic and thermal Free Energies -1393.387936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7106 -2.3085 1.5151 2.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1608 -134.1212 -134.6878 3.4318 -7.9525 7.3832

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