GENERAL INFO

Title: 000269003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O6S
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: -1393.39989872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6774 1.8288 -3.2828 5.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7061 -129.9718 -149.1649 5.5508 11.1224 5.2794

JOB |

Energies

Energy Value Units
SCF Done: -1393.39981645 Eh
Zero-point correction 0.321926 Eh
Thermal correction to Energy 0.343870 Eh
Thermal correction to Enthalpy 0.344814 Eh
Thermal correction to Gibbs Free Energy 0.269216 Eh
Sum of electronic and zero-point Energies -1393.077890 Eh
Sum of electronic and thermal Energies -1393.055946 Eh
Sum of electronic and thermal Enthalpies -1393.055002 Eh
Sum of electronic and thermal Free Energies -1393.130600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5410 3.7222 -1.2322 5.9994

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2164 -142.6729 -133.6302 -6.7944 13.5459 8.9904

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