GENERAL INFO

Title: 000296497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO6S
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: -1179.88459857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7279 -2.4011 -1.6676 7.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3156 -112.2483 -94.0572 8.8585 10.9575 4.2252

JOB |

Energies

Energy Value Units
SCF Done: -1179.88463930 Eh
Zero-point correction 0.251765 Eh
Thermal correction to Energy 0.270754 Eh
Thermal correction to Enthalpy 0.271698 Eh
Thermal correction to Gibbs Free Energy 0.203690 Eh
Sum of electronic and zero-point Energies -1179.632875 Eh
Sum of electronic and thermal Energies -1179.613885 Eh
Sum of electronic and thermal Enthalpies -1179.612941 Eh
Sum of electronic and thermal Free Energies -1179.680949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5659 3.1733 0.7935 7.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8677 -106.8682 -101.5289 15.6282 -7.2504 -5.4070

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