GENERAL INFO

Title: 000245093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO8S3
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: -2125.82679226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0207 1.8269 0.4194 2.1343

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9472 -144.8687 -123.1981 6.7504 10.2869 9.6078

JOB |

Energies

Energy Value Units
SCF Done: -2125.82677828 Eh
Zero-point correction 0.257296 Eh
Thermal correction to Energy 0.282877 Eh
Thermal correction to Enthalpy 0.283821 Eh
Thermal correction to Gibbs Free Energy 0.200120 Eh
Sum of electronic and zero-point Energies -2125.569482 Eh
Sum of electronic and thermal Energies -2125.543902 Eh
Sum of electronic and thermal Enthalpies -2125.542957 Eh
Sum of electronic and thermal Free Energies -2125.626658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2037 1.7605 0.1068 2.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3096 -139.6254 -126.7860 6.3372 7.5307 13.4740

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