GENERAL INFO

Title: 000188885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 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: -1112.40924255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5937 -1.0203 -0.4432 1.9435

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4829 -103.5333 -120.1964 4.2562 0.0655 -2.4801

JOB |

Energies

Energy Value Units
SCF Done: -1112.40921953 Eh
Zero-point correction 0.348530 Eh
Thermal correction to Energy 0.369251 Eh
Thermal correction to Enthalpy 0.370196 Eh
Thermal correction to Gibbs Free Energy 0.295518 Eh
Sum of electronic and zero-point Energies -1112.060689 Eh
Sum of electronic and thermal Energies -1112.039968 Eh
Sum of electronic and thermal Enthalpies -1112.039024 Eh
Sum of electronic and thermal Free Energies -1112.113701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7076 0.6994 0.6103 1.9436

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6189 -105.4187 -120.5548 -7.2143 0.1146 -1.5498

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