GENERAL INFO

Title: 000193456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 9 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: -1442.18646466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4676 -0.3632 -2.9000 2.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4177 -111.4842 -127.9529 -13.9409 6.7657 -4.9442

JOB |

Energies

Energy Value Units
SCF Done: -1442.18646291 Eh
Zero-point correction 0.246694 Eh
Thermal correction to Energy 0.269357 Eh
Thermal correction to Enthalpy 0.270301 Eh
Thermal correction to Gibbs Free Energy 0.192825 Eh
Sum of electronic and zero-point Energies -1441.939769 Eh
Sum of electronic and thermal Energies -1441.917106 Eh
Sum of electronic and thermal Enthalpies -1441.916162 Eh
Sum of electronic and thermal Free Energies -1441.993638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4572 1.0577 -2.7262 2.9597

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6894 -116.6246 -125.7899 -12.9056 -12.0230 7.7235

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