GENERAL INFO

Title: 000198935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 4 S 2
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: -1427.45181960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3763 4.8540 2.9715 7.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7706 -98.2114 -98.0476 14.3964 -0.1237 -2.0321

JOB |

Energies

Energy Value Units
SCF Done: -1427.45188371 Eh
Zero-point correction 0.243536 Eh
Thermal correction to Energy 0.262181 Eh
Thermal correction to Enthalpy 0.263125 Eh
Thermal correction to Gibbs Free Energy 0.197563 Eh
Sum of electronic and zero-point Energies -1427.208348 Eh
Sum of electronic and thermal Energies -1427.189703 Eh
Sum of electronic and thermal Enthalpies -1427.188758 Eh
Sum of electronic and thermal Free Energies -1427.254321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7080 4.4164 -3.1425 7.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1422 -98.3736 -98.4243 -18.1303 -0.3869 1.2806

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