GENERAL INFO

Title: 000151215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 26 N 2 O 2 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1451.10217640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -3.5604 -0.0115 3.5604

Quadrupole moment

XX YY ZZ XY XZ YZ
201.3464 -92.4148 -98.5645 -0.0055 16.2840 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -1451.10220979 Eh
Zero-point correction 0.367084 Eh
Thermal correction to Energy 0.387957 Eh
Thermal correction to Enthalpy 0.388901 Eh
Thermal correction to Gibbs Free Energy 0.316243 Eh
Sum of electronic and zero-point Energies -1450.735125 Eh
Sum of electronic and thermal Energies -1450.714253 Eh
Sum of electronic and thermal Enthalpies -1450.713309 Eh
Sum of electronic and thermal Free Energies -1450.785967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 3.3280 -0.0008 3.3280

Quadrupole moment

XX YY ZZ XY XZ YZ
202.0439 -92.5820 -99.2576 -0.0072 7.5294 0.0024

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