GENERAL INFO

Title: 000037523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 1 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: -1151.65649137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3583 1.8504 0.2762 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4644 -126.4010 -119.2776 0.7079 -0.4532 -2.2252

JOB |

Energies

Energy Value Units
SCF Done: -1151.65647222 Eh
Zero-point correction 0.375722 Eh
Thermal correction to Energy 0.397746 Eh
Thermal correction to Enthalpy 0.398690 Eh
Thermal correction to Gibbs Free Energy 0.322560 Eh
Sum of electronic and zero-point Energies -1151.280751 Eh
Sum of electronic and thermal Energies -1151.258726 Eh
Sum of electronic and thermal Enthalpies -1151.257782 Eh
Sum of electronic and thermal Free Energies -1151.333912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4020 -0.9240 1.5596 3.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6637 -120.6874 -125.0187 -0.3620 0.0502 3.5354

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