GENERAL INFO

Title: 000195580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 5 S 3
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: -2263.92309782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3065 -0.4739 0.1679 5.3303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9156 -139.5078 -173.6941 -0.8348 -2.8502 0.5909

JOB |

Energies

Energy Value Units
SCF Done: -2263.92299764 Eh
Zero-point correction 0.379003 Eh
Thermal correction to Energy 0.409089 Eh
Thermal correction to Enthalpy 0.410033 Eh
Thermal correction to Gibbs Free Energy 0.311203 Eh
Sum of electronic and zero-point Energies -2263.543995 Eh
Sum of electronic and thermal Energies -2263.513909 Eh
Sum of electronic and thermal Enthalpies -2263.512965 Eh
Sum of electronic and thermal Free Energies -2263.611794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 1.3120 -0.2304 5.3300

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6137 -148.7349 -173.2618 23.2082 -0.8343 4.3314

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