GENERAL INFO

Title: 000095350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 6 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: -1217.98119838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4730 1.0339 -1.0143 3.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3640 -99.3040 -113.9025 -2.5975 13.8951 0.9687

JOB |

Energies

Energy Value Units
SCF Done: -1217.98122538 Eh
Zero-point correction 0.258082 Eh
Thermal correction to Energy 0.278038 Eh
Thermal correction to Enthalpy 0.278983 Eh
Thermal correction to Gibbs Free Energy 0.207986 Eh
Sum of electronic and zero-point Energies -1217.723144 Eh
Sum of electronic and thermal Energies -1217.703187 Eh
Sum of electronic and thermal Enthalpies -1217.702243 Eh
Sum of electronic and thermal Free Energies -1217.773239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5990 -0.3748 -1.0286 3.7618

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4694 -110.0921 -101.1040 12.0316 6.5111 -4.4298

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