GENERAL INFO

Title: 000210317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -1545.33684650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5010 0.1521 -4.1827 4.8758

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7261 -118.9046 -128.9413 -22.1143 -9.2795 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -1545.33678387 Eh
Zero-point correction 0.328830 Eh
Thermal correction to Energy 0.352906 Eh
Thermal correction to Enthalpy 0.353850 Eh
Thermal correction to Gibbs Free Energy 0.268419 Eh
Sum of electronic and zero-point Energies -1545.007954 Eh
Sum of electronic and thermal Energies -1544.983878 Eh
Sum of electronic and thermal Enthalpies -1544.982934 Eh
Sum of electronic and thermal Free Energies -1545.068364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6107 3.7639 1.6693 4.8754

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8307 -126.4743 -118.4458 4.3505 -20.0870 -3.1825

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