GENERAL INFO

Title: 000047963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: -1264.82491454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 0.9713 3.0644 3.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3621 -132.2658 -138.5203 -5.4303 8.8531 -0.7622

JOB |

Energies

Energy Value Units
SCF Done: -1264.82476145 Eh
Zero-point correction 0.385825 Eh
Thermal correction to Energy 0.405809 Eh
Thermal correction to Enthalpy 0.406753 Eh
Thermal correction to Gibbs Free Energy 0.337508 Eh
Sum of electronic and zero-point Energies -1264.438936 Eh
Sum of electronic and thermal Energies -1264.418953 Eh
Sum of electronic and thermal Enthalpies -1264.418008 Eh
Sum of electronic and thermal Free Energies -1264.487253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6072 3.1393 0.4269 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9551 -135.5524 -132.4413 7.5165 9.1459 -0.7152

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