GENERAL INFO

Title: 000068759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -1232.84252875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3831 0.1950 -0.3349 1.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6785 -102.1076 -102.4678 -3.7980 8.9517 -0.2548

JOB |

Energies

Energy Value Units
SCF Done: -1232.84254578 Eh
Zero-point correction 0.225227 Eh
Thermal correction to Energy 0.244652 Eh
Thermal correction to Enthalpy 0.245596 Eh
Thermal correction to Gibbs Free Energy 0.172863 Eh
Sum of electronic and zero-point Energies -1232.617318 Eh
Sum of electronic and thermal Energies -1232.597894 Eh
Sum of electronic and thermal Enthalpies -1232.596949 Eh
Sum of electronic and thermal Free Energies -1232.669683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3788 0.1558 0.3718 1.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9556 -102.1638 -102.1824 2.3802 9.0757 0.3618

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