GENERAL INFO

Title: 000107894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 5 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: -1542.12975224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1494 0.3001 -1.2183 2.4888

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5769 -128.6163 -117.2547 -5.3979 9.9406 -1.4882

JOB |

Energies

Energy Value Units
SCF Done: -1542.12966950 Eh
Zero-point correction 0.278441 Eh
Thermal correction to Energy 0.297337 Eh
Thermal correction to Enthalpy 0.298281 Eh
Thermal correction to Gibbs Free Energy 0.230925 Eh
Sum of electronic and zero-point Energies -1541.851229 Eh
Sum of electronic and thermal Energies -1541.832333 Eh
Sum of electronic and thermal Enthalpies -1541.831388 Eh
Sum of electronic and thermal Free Energies -1541.898745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1791 0.0315 1.2023 2.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6459 -129.4324 -117.1231 2.5418 -10.1285 1.0272

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