GENERAL INFO

Title: 000270153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173836
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: -1430.98259535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8789 2.6631 -4.3955 6.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1098 -139.2064 -153.7604 -10.4787 -17.1444 4.2118

JOB |

Energies

Energy Value Units
SCF Done: -1430.98251778 Eh
Zero-point correction 0.378946 Eh
Thermal correction to Energy 0.405309 Eh
Thermal correction to Enthalpy 0.406254 Eh
Thermal correction to Gibbs Free Energy 0.318520 Eh
Sum of electronic and zero-point Energies -1430.603571 Eh
Sum of electronic and thermal Energies -1430.577208 Eh
Sum of electronic and thermal Enthalpies -1430.576264 Eh
Sum of electronic and thermal Free Energies -1430.663998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2254 4.2866 -2.2864 6.4386

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9197 -147.9905 -147.9922 2.8344 -19.9549 7.2288

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