GENERAL INFO

Title: 000198937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 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: -1505.95105323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5613 -2.5539 6.5864 8.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5131 -112.1121 -125.0401 17.4448 -4.7260 8.6785

JOB |

Energies

Energy Value Units
SCF Done: -1505.95100747 Eh
Zero-point correction 0.297460 Eh
Thermal correction to Energy 0.319259 Eh
Thermal correction to Enthalpy 0.320203 Eh
Thermal correction to Gibbs Free Energy 0.245195 Eh
Sum of electronic and zero-point Energies -1505.653547 Eh
Sum of electronic and thermal Energies -1505.631749 Eh
Sum of electronic and thermal Enthalpies -1505.630804 Eh
Sum of electronic and thermal Free Energies -1505.705813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1367 2.3222 6.9427 8.4087

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3861 -111.2221 -124.2097 18.1075 5.0747 -6.3716

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