GENERAL INFO

Title: 000052616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 23 N 1 O 2 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: -1035.13244947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5355 5.6192 0.6835 5.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2979 -104.8922 -105.2860 -16.3328 5.0108 -3.4052

JOB |

Energies

Energy Value Units
SCF Done: -1035.13238338 Eh
Zero-point correction 0.326418 Eh
Thermal correction to Energy 0.344918 Eh
Thermal correction to Enthalpy 0.345863 Eh
Thermal correction to Gibbs Free Energy 0.281033 Eh
Sum of electronic and zero-point Energies -1034.805965 Eh
Sum of electronic and thermal Energies -1034.787465 Eh
Sum of electronic and thermal Enthalpies -1034.786521 Eh
Sum of electronic and thermal Free Energies -1034.851351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8562 5.1030 2.2162 5.8649

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7670 -100.2468 -107.1311 -15.8741 0.4946 -2.7343

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