GENERAL INFO

Title: 000279684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4S
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: -1430.99392038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7739 -5.5349 -0.9344 5.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6127 -144.8569 -143.4743 -8.2130 -2.2053 9.6919

JOB |

Energies

Energy Value Units
SCF Done: -1430.99385963 Eh
Zero-point correction 0.381927 Eh
Thermal correction to Energy 0.406746 Eh
Thermal correction to Enthalpy 0.407690 Eh
Thermal correction to Gibbs Free Energy 0.325413 Eh
Sum of electronic and zero-point Energies -1430.611933 Eh
Sum of electronic and thermal Energies -1430.587114 Eh
Sum of electronic and thermal Enthalpies -1430.586169 Eh
Sum of electronic and thermal Free Energies -1430.668447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5516 5.8226 0.6679 5.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4272 -147.0724 -144.5737 5.4124 3.9320 8.1534

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