GENERAL INFO

Title: 000185277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111187
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: -1112.40277879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3010 1.9846 -0.7668 2.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4011 -108.8260 -119.0890 0.7611 -3.3706 -1.2228

JOB |

Energies

Energy Value Units
SCF Done: -1112.40274774 Eh
Zero-point correction 0.348294 Eh
Thermal correction to Energy 0.369107 Eh
Thermal correction to Enthalpy 0.370051 Eh
Thermal correction to Gibbs Free Energy 0.295334 Eh
Sum of electronic and zero-point Energies -1112.054454 Eh
Sum of electronic and thermal Energies -1112.033640 Eh
Sum of electronic and thermal Enthalpies -1112.032696 Eh
Sum of electronic and thermal Free Energies -1112.107413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7168 2.0259 -0.0209 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1638 -110.4021 -118.4798 3.0730 -2.4548 3.0680

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