GENERAL INFO

Title: 000189839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1224.36862695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3784 -0.0713 -0.8147 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4187 -112.9506 -133.6500 -3.8800 10.7122 3.8716

JOB |

Energies

Energy Value Units
SCF Done: -1224.36859770 Eh
Zero-point correction 0.337057 Eh
Thermal correction to Energy 0.358122 Eh
Thermal correction to Enthalpy 0.359067 Eh
Thermal correction to Gibbs Free Energy 0.283263 Eh
Sum of electronic and zero-point Energies -1224.031541 Eh
Sum of electronic and thermal Energies -1224.010475 Eh
Sum of electronic and thermal Enthalpies -1224.009531 Eh
Sum of electronic and thermal Free Energies -1224.085334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4788 -0.1261 -0.7524 0.9007

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3295 -112.3503 -131.0585 -3.1659 11.5085 1.9604

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