GENERAL INFO

Title: 000124882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90545
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: -1186.03210758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2610 -3.1237 1.7511 3.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1125 -128.7586 -128.7131 -0.7804 5.9256 0.4322

JOB |

Energies

Energy Value Units
SCF Done: -1186.03210493 Eh
Zero-point correction 0.312826 Eh
Thermal correction to Energy 0.333141 Eh
Thermal correction to Enthalpy 0.334085 Eh
Thermal correction to Gibbs Free Energy 0.260096 Eh
Sum of electronic and zero-point Energies -1185.719279 Eh
Sum of electronic and thermal Energies -1185.698964 Eh
Sum of electronic and thermal Enthalpies -1185.698020 Eh
Sum of electronic and thermal Free Energies -1185.772009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0994 3.3483 1.4139 3.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1682 -128.0739 -128.3604 -2.7192 -5.7512 0.4494

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