GENERAL INFO

Title: 000218916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2OS
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: -1242.57979496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5545 -0.1577 -2.0806 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8333 -124.7955 -141.4957 4.6108 17.7473 2.4070

JOB |

Energies

Energy Value Units
SCF Done: -1242.57981245 Eh
Zero-point correction 0.357797 Eh
Thermal correction to Energy 0.377963 Eh
Thermal correction to Enthalpy 0.378907 Eh
Thermal correction to Gibbs Free Energy 0.305237 Eh
Sum of electronic and zero-point Energies -1242.222016 Eh
Sum of electronic and thermal Energies -1242.201849 Eh
Sum of electronic and thermal Enthalpies -1242.200905 Eh
Sum of electronic and thermal Free Energies -1242.274575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6097 -0.5150 -1.9782 2.6018

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6414 -127.9873 -136.9483 -1.2629 -17.2577 -6.3962

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