GENERAL INFO

Title: 000048937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30011
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: -1226.77025082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6092 2.3022 0.3431 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5517 -127.9596 -131.5954 -4.6777 7.1743 3.6125

JOB |

Energies

Energy Value Units
SCF Done: -1226.77021073 Eh
Zero-point correction 0.379370 Eh
Thermal correction to Energy 0.403002 Eh
Thermal correction to Enthalpy 0.403946 Eh
Thermal correction to Gibbs Free Energy 0.319235 Eh
Sum of electronic and zero-point Energies -1226.390840 Eh
Sum of electronic and thermal Energies -1226.367209 Eh
Sum of electronic and thermal Enthalpies -1226.366265 Eh
Sum of electronic and thermal Free Energies -1226.450976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5529 2.2332 -0.7035 2.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6420 -124.9460 -133.7017 -1.4790 8.1075 0.0413

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