GENERAL INFO

Title: 000048938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30024
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: -1226.76334271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1040 0.0164 -2.9645 3.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5297 -126.0782 -128.1160 -0.3667 4.8212 -5.4661

JOB |

Energies

Energy Value Units
SCF Done: -1226.76326996 Eh
Zero-point correction 0.379437 Eh
Thermal correction to Energy 0.402829 Eh
Thermal correction to Enthalpy 0.403773 Eh
Thermal correction to Gibbs Free Energy 0.321556 Eh
Sum of electronic and zero-point Energies -1226.383833 Eh
Sum of electronic and thermal Energies -1226.360441 Eh
Sum of electronic and thermal Enthalpies -1226.359497 Eh
Sum of electronic and thermal Free Energies -1226.441714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5348 -1.5320 2.3035 3.1637

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3844 -119.0670 -133.1056 3.9323 -3.6685 -1.4663

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