GENERAL INFO

Title: 000202385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 2 O 6 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: -1789.97873659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2298 -2.7365 -3.4521 7.6300

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0840 -147.9596 -148.8938 -2.1538 -6.6207 1.8921

JOB |

Energies

Energy Value Units
SCF Done: -1789.97871556 Eh
Zero-point correction 0.379063 Eh
Thermal correction to Energy 0.406506 Eh
Thermal correction to Enthalpy 0.407450 Eh
Thermal correction to Gibbs Free Energy 0.319633 Eh
Sum of electronic and zero-point Energies -1789.599652 Eh
Sum of electronic and thermal Energies -1789.572210 Eh
Sum of electronic and thermal Enthalpies -1789.571266 Eh
Sum of electronic and thermal Free Energies -1789.659083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3196 5.1685 -1.7926 7.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6411 -146.8886 -144.2049 1.4902 7.7292 1.5452

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