GENERAL INFO

Title: 000208029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1186.06736526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4636 1.2608 -2.6706 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9353 -120.8721 -119.9590 2.2167 -6.6003 -0.4608

JOB |

Energies

Energy Value Units
SCF Done: -1186.06730559 Eh
Zero-point correction 0.317328 Eh
Thermal correction to Energy 0.334313 Eh
Thermal correction to Enthalpy 0.335258 Eh
Thermal correction to Gibbs Free Energy 0.269584 Eh
Sum of electronic and zero-point Energies -1185.749978 Eh
Sum of electronic and thermal Energies -1185.732992 Eh
Sum of electronic and thermal Enthalpies -1185.732048 Eh
Sum of electronic and thermal Free Energies -1185.797721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7727 0.7021 2.8015 2.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2632 -118.4644 -122.2226 3.6654 -4.1418 -2.3388

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