GENERAL INFO

Title: 000104407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1261.24049965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6292 2.3592 -1.4987 3.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5178 -140.3174 -130.3928 -12.4872 -11.2500 14.2493

JOB |

Energies

Energy Value Units
SCF Done: -1261.24049641 Eh
Zero-point correction 0.324177 Eh
Thermal correction to Energy 0.343257 Eh
Thermal correction to Enthalpy 0.344201 Eh
Thermal correction to Gibbs Free Energy 0.274513 Eh
Sum of electronic and zero-point Energies -1260.916319 Eh
Sum of electronic and thermal Energies -1260.897240 Eh
Sum of electronic and thermal Enthalpies -1260.896295 Eh
Sum of electronic and thermal Free Energies -1260.965984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8692 -2.4232 -1.0490 3.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5274 -142.1055 -124.1714 -11.1681 12.9503 -12.4019

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