GENERAL INFO

Title: 000217439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO4S2
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: -1697.56399563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8749 -6.1386 -2.3391 6.8314

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0744 -136.0013 -148.0324 -8.3298 -3.9497 -8.6739

JOB |

Energies

Energy Value Units
SCF Done: -1697.56394627 Eh
Zero-point correction 0.350823 Eh
Thermal correction to Energy 0.377134 Eh
Thermal correction to Enthalpy 0.378078 Eh
Thermal correction to Gibbs Free Energy 0.288058 Eh
Sum of electronic and zero-point Energies -1697.213124 Eh
Sum of electronic and thermal Energies -1697.186812 Eh
Sum of electronic and thermal Enthalpies -1697.185868 Eh
Sum of electronic and thermal Free Energies -1697.275889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3321 -6.6310 0.9635 6.8317

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1475 -139.7145 -143.4588 5.4274 -3.5837 8.7386

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