GENERAL INFO

Title: 000270135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4S
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: -1471.45643718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3017 1.8439 6.8047 8.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1237 -154.5498 -157.4179 -21.3580 -26.7870 -9.6868

JOB |

Energies

Energy Value Units
SCF Done: -1471.45639524 Eh
Zero-point correction 0.429528 Eh
Thermal correction to Energy 0.458058 Eh
Thermal correction to Enthalpy 0.459002 Eh
Thermal correction to Gibbs Free Energy 0.364711 Eh
Sum of electronic and zero-point Energies -1471.026867 Eh
Sum of electronic and thermal Energies -1470.998338 Eh
Sum of electronic and thermal Enthalpies -1470.997393 Eh
Sum of electronic and thermal Free Energies -1471.091684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4914 -6.5707 2.1170 8.8211

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2118 -157.2988 -153.8605 26.6586 -22.1472 8.0608

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