GENERAL INFO

Title: 000251377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22O9S
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: -1734.14579990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3492 -2.0229 3.6354 7.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8308 -172.5111 -168.7907 -13.8873 0.1679 2.7601

JOB |

Energies

Energy Value Units
SCF Done: -1734.14597814 Eh
Zero-point correction 0.379358 Eh
Thermal correction to Energy 0.404303 Eh
Thermal correction to Enthalpy 0.405247 Eh
Thermal correction to Gibbs Free Energy 0.322878 Eh
Sum of electronic and zero-point Energies -1733.766620 Eh
Sum of electronic and thermal Energies -1733.741675 Eh
Sum of electronic and thermal Enthalpies -1733.740731 Eh
Sum of electronic and thermal Free Energies -1733.823100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5084 0.0854 -3.9056 7.5908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0566 -170.1492 -172.3705 9.6522 5.0584 -4.3808

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