GENERAL INFO

Title: 000049860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 3 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: -1187.63972107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2026 -0.9927 2.3185 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9309 -128.9552 -120.8648 14.4679 -7.5897 -1.6427

JOB |

Energies

Energy Value Units
SCF Done: -1187.63971987 Eh
Zero-point correction 0.367206 Eh
Thermal correction to Energy 0.388791 Eh
Thermal correction to Enthalpy 0.389735 Eh
Thermal correction to Gibbs Free Energy 0.313751 Eh
Sum of electronic and zero-point Energies -1187.272514 Eh
Sum of electronic and thermal Energies -1187.250929 Eh
Sum of electronic and thermal Enthalpies -1187.249985 Eh
Sum of electronic and thermal Free Energies -1187.325968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1290 0.3629 -2.5008 2.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6547 -126.9330 -120.7800 -14.6828 10.9955 -0.6053

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