GENERAL INFO

Title: 000284064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO4S2
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: -1386.98090629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0174 -2.1725 -0.3172 5.4767

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1755 -110.4180 -87.9108 -12.9992 5.9631 9.7987

JOB |

Energies

Energy Value Units
SCF Done: -1386.98088786 Eh
Zero-point correction 0.192714 Eh
Thermal correction to Energy 0.210174 Eh
Thermal correction to Enthalpy 0.211118 Eh
Thermal correction to Gibbs Free Energy 0.148310 Eh
Sum of electronic and zero-point Energies -1386.788173 Eh
Sum of electronic and thermal Energies -1386.770714 Eh
Sum of electronic and thermal Enthalpies -1386.769770 Eh
Sum of electronic and thermal Free Energies -1386.832577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3080 -1.3372 0.1747 5.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4680 -106.2293 -95.3933 -7.0318 6.4930 15.8828

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