GENERAL INFO

Title: 000102508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 25 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: -1509.45768987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1909 0.7905 1.2800 5.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2330 -114.9943 -126.6356 2.6423 -4.5368 0.2109

JOB |

Energies

Energy Value Units
SCF Done: -1509.45761860 Eh
Zero-point correction 0.351846 Eh
Thermal correction to Energy 0.375256 Eh
Thermal correction to Enthalpy 0.376200 Eh
Thermal correction to Gibbs Free Energy 0.295354 Eh
Sum of electronic and zero-point Energies -1509.105772 Eh
Sum of electronic and thermal Energies -1509.082363 Eh
Sum of electronic and thermal Enthalpies -1509.081419 Eh
Sum of electronic and thermal Free Energies -1509.162265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2656 -0.1887 -1.2017 5.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9602 -116.0401 -126.5289 -5.8505 4.0559 0.2818

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