GENERAL INFO

Title: 000048940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -1266.01770180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2401 0.5788 2.3652 2.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3715 -115.0557 -135.2813 10.4932 0.8324 -1.0045

JOB |

Energies

Energy Value Units
SCF Done: -1266.01775318 Eh
Zero-point correction 0.407805 Eh
Thermal correction to Energy 0.432224 Eh
Thermal correction to Enthalpy 0.433168 Eh
Thermal correction to Gibbs Free Energy 0.349678 Eh
Sum of electronic and zero-point Energies -1265.609949 Eh
Sum of electronic and thermal Energies -1265.585529 Eh
Sum of electronic and thermal Enthalpies -1265.584585 Eh
Sum of electronic and thermal Free Energies -1265.668075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6884 1.6641 -2.0549 2.7324

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8735 -132.3085 -134.1076 -4.3166 -8.2915 0.3259

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