GENERAL INFO

Title: 000282292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N2O6S
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: -1540.75161844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5328 4.4080 3.1394 6.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1513 -130.5465 -153.7504 -13.4772 -1.7771 10.3625

JOB |

Energies

Energy Value Units
SCF Done: -1540.75168875 Eh
Zero-point correction 0.336289 Eh
Thermal correction to Energy 0.360156 Eh
Thermal correction to Enthalpy 0.361101 Eh
Thermal correction to Gibbs Free Energy 0.281996 Eh
Sum of electronic and zero-point Energies -1540.415400 Eh
Sum of electronic and thermal Energies -1540.391532 Eh
Sum of electronic and thermal Enthalpies -1540.390588 Eh
Sum of electronic and thermal Free Energies -1540.469693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 5.7284 -2.5854 6.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0830 -158.0252 -155.9449 11.2449 -1.7062 -3.4613

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