GENERAL INFO

Title: 000210295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 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: -1583.39656031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4901 -1.5802 -1.9137 6.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1574 -128.7543 -121.9182 -1.9120 -4.7579 -3.6217

JOB |

Energies

Energy Value Units
SCF Done: -1583.39651676 Eh
Zero-point correction 0.337124 Eh
Thermal correction to Energy 0.359196 Eh
Thermal correction to Enthalpy 0.360140 Eh
Thermal correction to Gibbs Free Energy 0.281799 Eh
Sum of electronic and zero-point Energies -1583.059393 Eh
Sum of electronic and thermal Energies -1583.037321 Eh
Sum of electronic and thermal Enthalpies -1583.036376 Eh
Sum of electronic and thermal Free Energies -1583.114718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4722 -0.9959 2.3154 6.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8378 -126.4407 -124.4811 -0.3352 -4.1299 4.8348

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