GENERAL INFO

Title: 000100210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1179.86454301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3957 1.0819 -0.8681 2.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9071 -101.0182 -82.0437 5.1940 0.0489 0.8293

JOB |

Energies

Energy Value Units
SCF Done: -1179.86449856 Eh
Zero-point correction 0.251353 Eh
Thermal correction to Energy 0.271524 Eh
Thermal correction to Enthalpy 0.272468 Eh
Thermal correction to Gibbs Free Energy 0.199308 Eh
Sum of electronic and zero-point Energies -1179.613145 Eh
Sum of electronic and thermal Energies -1179.592974 Eh
Sum of electronic and thermal Enthalpies -1179.592030 Eh
Sum of electronic and thermal Free Energies -1179.665191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4017 -1.0139 -0.9315 2.7684

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6152 -101.8439 -82.7133 6.5849 -4.2523 1.6537

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