GENERAL INFO

Title: 000190826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 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: -1676.94405149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0104 -2.6553 0.0246 2.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7646 -130.4809 -140.4028 -0.2208 -9.9969 -0.0983

JOB |

Energies

Energy Value Units
SCF Done: -1676.94403638 Eh
Zero-point correction 0.361022 Eh
Thermal correction to Energy 0.386732 Eh
Thermal correction to Enthalpy 0.387676 Eh
Thermal correction to Gibbs Free Energy 0.297329 Eh
Sum of electronic and zero-point Energies -1676.583015 Eh
Sum of electronic and thermal Energies -1676.557304 Eh
Sum of electronic and thermal Enthalpies -1676.556360 Eh
Sum of electronic and thermal Free Energies -1676.646708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 2.6554 -0.0052 2.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3333 -130.3209 -140.8363 -0.1184 10.7870 -0.0093

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