GENERAL INFO

Title: 000289561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO7S
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: -1405.99497350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.5132 1.6769 3.8593 12.2581

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3219 -136.2236 -127.3962 3.7118 5.3997 -7.9839

JOB |

Energies

Energy Value Units
SCF Done: -1405.99497302 Eh
Zero-point correction 0.257380 Eh
Thermal correction to Energy 0.278109 Eh
Thermal correction to Enthalpy 0.279053 Eh
Thermal correction to Gibbs Free Energy 0.205128 Eh
Sum of electronic and zero-point Energies -1405.737593 Eh
Sum of electronic and thermal Energies -1405.716864 Eh
Sum of electronic and thermal Enthalpies -1405.715920 Eh
Sum of electronic and thermal Free Energies -1405.789845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6302 3.6999 1.1490 12.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0623 -137.9116 -125.7346 7.0791 0.0670 6.8578

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