GENERAL INFO

Title: 000023795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -1108.79049231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7798 0.2080 -1.9966 2.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0201 -114.4816 -119.1508 -3.4521 0.8607 0.7333

JOB |

Energies

Energy Value Units
SCF Done: -1108.79045021 Eh
Zero-point correction 0.285035 Eh
Thermal correction to Energy 0.300928 Eh
Thermal correction to Enthalpy 0.301872 Eh
Thermal correction to Gibbs Free Energy 0.240345 Eh
Sum of electronic and zero-point Energies -1108.505415 Eh
Sum of electronic and thermal Energies -1108.489523 Eh
Sum of electronic and thermal Enthalpies -1108.488578 Eh
Sum of electronic and thermal Free Energies -1108.550105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8382 -1.9453 -0.1785 2.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2892 -119.7652 -114.3510 -2.6173 3.3803 -0.0910

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