GENERAL INFO

Title: 000049058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1226.77452673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1574 4.0201 -2.4642 4.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2890 -130.2552 -128.3298 7.2934 0.2208 0.2688

JOB |

Energies

Energy Value Units
SCF Done: -1226.77453024 Eh
Zero-point correction 0.379660 Eh
Thermal correction to Energy 0.402732 Eh
Thermal correction to Enthalpy 0.403676 Eh
Thermal correction to Gibbs Free Energy 0.323070 Eh
Sum of electronic and zero-point Energies -1226.394870 Eh
Sum of electronic and thermal Energies -1226.371799 Eh
Sum of electronic and thermal Enthalpies -1226.370855 Eh
Sum of electronic and thermal Free Energies -1226.451461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 4.1566 2.2316 4.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9400 -131.1294 -127.7556 -6.1287 1.0666 0.2195

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