GENERAL INFO

Title: 000270341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H22N2O4S2
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: -1637.32735755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6905 5.5354 -4.5824 7.3822

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4228 -135.6867 -137.1078 -4.6370 -8.0214 1.7800

JOB |

Energies

Energy Value Units
SCF Done: -1637.32723711 Eh
Zero-point correction 0.331284 Eh
Thermal correction to Energy 0.352793 Eh
Thermal correction to Enthalpy 0.353737 Eh
Thermal correction to Gibbs Free Energy 0.280026 Eh
Sum of electronic and zero-point Energies -1636.995953 Eh
Sum of electronic and thermal Energies -1636.974444 Eh
Sum of electronic and thermal Enthalpies -1636.973500 Eh
Sum of electronic and thermal Free Energies -1637.047211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5319 6.3027 -3.5249 7.3821

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4550 -133.9927 -138.0207 -4.6037 -6.9577 3.0615

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