GENERAL INFO

Title: 000270739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O7S
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: -1277.01624362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2080 -2.8321 -4.4799 5.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3459 -95.8245 -116.0250 3.1275 10.6926 3.9696

JOB |

Energies

Energy Value Units
SCF Done: -1277.01621119 Eh
Zero-point correction 0.273936 Eh
Thermal correction to Energy 0.294920 Eh
Thermal correction to Enthalpy 0.295865 Eh
Thermal correction to Gibbs Free Energy 0.222178 Eh
Sum of electronic and zero-point Energies -1276.742275 Eh
Sum of electronic and thermal Energies -1276.721291 Eh
Sum of electronic and thermal Enthalpies -1276.720347 Eh
Sum of electronic and thermal Free Energies -1276.794034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5811 -1.2675 5.1179 5.3044

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9421 -100.2910 -114.2714 -0.4288 10.9748 -6.8040

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