GENERAL INFO

Title: 000043163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 33 N 1 O 5 S 1
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: -1456.82002131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 -1.6773 2.0132 2.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4537 -151.4733 -150.3728 -11.0549 6.8799 6.1219

JOB |

Energies

Energy Value Units
SCF Done: -1456.82001718 Eh
Zero-point correction 0.475591 Eh
Thermal correction to Energy 0.505733 Eh
Thermal correction to Enthalpy 0.506677 Eh
Thermal correction to Gibbs Free Energy 0.408656 Eh
Sum of electronic and zero-point Energies -1456.344426 Eh
Sum of electronic and thermal Energies -1456.314284 Eh
Sum of electronic and thermal Enthalpies -1456.313340 Eh
Sum of electronic and thermal Free Energies -1456.411362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8175 -1.3345 2.4680 2.9223

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8704 -151.8118 -156.4919 -7.2068 6.8368 8.8372

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