GENERAL INFO

Title: 000210270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1429.72859924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0064 1.3605 -0.2741 5.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5047 -107.7997 -108.0324 -9.1834 0.2746 3.2889

JOB |

Energies

Energy Value Units
SCF Done: -1429.72859178 Eh
Zero-point correction 0.275179 Eh
Thermal correction to Energy 0.294167 Eh
Thermal correction to Enthalpy 0.295111 Eh
Thermal correction to Gibbs Free Energy 0.224048 Eh
Sum of electronic and zero-point Energies -1429.453412 Eh
Sum of electronic and thermal Energies -1429.434425 Eh
Sum of electronic and thermal Enthalpies -1429.433481 Eh
Sum of electronic and thermal Free Energies -1429.504543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9846 -0.4660 1.3865 5.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4075 -105.2063 -111.0523 4.2753 -7.8439 -1.6253

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