GENERAL INFO

Title: 000201340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1263.72519668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6739 7.9285 2.4373 8.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7108 -155.3023 -123.9491 -15.5452 3.9363 -3.4334

JOB |

Energies

Energy Value Units
SCF Done: -1263.72512223 Eh
Zero-point correction 0.375283 Eh
Thermal correction to Energy 0.399807 Eh
Thermal correction to Enthalpy 0.400752 Eh
Thermal correction to Gibbs Free Energy 0.316816 Eh
Sum of electronic and zero-point Energies -1263.349839 Eh
Sum of electronic and thermal Energies -1263.325315 Eh
Sum of electronic and thermal Enthalpies -1263.324371 Eh
Sum of electronic and thermal Free Energies -1263.408306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3517 -8.1914 1.4275 8.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5418 -148.1202 -122.7419 -17.5747 -6.0081 -1.3664

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