GENERAL INFO

Title: 000210312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122422
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 3 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: -1351.22712327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5066 1.1730 0.3941 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7238 -98.9782 -89.8068 -5.7635 -6.0714 2.4354

JOB |

Energies

Energy Value Units
SCF Done: -1351.22709107 Eh
Zero-point correction 0.217484 Eh
Thermal correction to Energy 0.235687 Eh
Thermal correction to Enthalpy 0.236631 Eh
Thermal correction to Gibbs Free Energy 0.166495 Eh
Sum of electronic and zero-point Energies -1351.009607 Eh
Sum of electronic and thermal Energies -1350.991404 Eh
Sum of electronic and thermal Enthalpies -1350.990460 Eh
Sum of electronic and thermal Free Energies -1351.060596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4778 0.1535 1.3306 4.6738

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7358 -92.9945 -96.2639 3.1807 -7.6670 -5.0571

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