GENERAL INFO

Title: 000224950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2O4S2
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: -1833.60262089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0506 0.0900 -3.3749 3.3765

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0899 -190.6301 -156.3178 -7.4166 -0.4757 -2.0054

JOB |

Energies

Energy Value Units
SCF Done: -1833.60221281 Eh
Zero-point correction 0.472132 Eh
Thermal correction to Energy 0.498409 Eh
Thermal correction to Enthalpy 0.499353 Eh
Thermal correction to Gibbs Free Energy 0.414286 Eh
Sum of electronic and zero-point Energies -1833.130081 Eh
Sum of electronic and thermal Energies -1833.103804 Eh
Sum of electronic and thermal Enthalpies -1833.102859 Eh
Sum of electronic and thermal Free Energies -1833.187927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5926 3.3237 0.0139 3.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6699 -152.1049 -189.0883 0.6425 -10.4596 0.8203

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