GENERAL INFO

Title: 000222116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O2S
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: -1317.57448544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0112 -9.5022 -2.7836 10.3492

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.2336 -134.9916 -135.9659 -26.3073 -12.5445 -2.5530

JOB |

Energies

Energy Value Units
SCF Done: -1317.57447459 Eh
Zero-point correction 0.355181 Eh
Thermal correction to Energy 0.378460 Eh
Thermal correction to Enthalpy 0.379405 Eh
Thermal correction to Gibbs Free Energy 0.300842 Eh
Sum of electronic and zero-point Energies -1317.219294 Eh
Sum of electronic and thermal Energies -1317.196014 Eh
Sum of electronic and thermal Enthalpies -1317.195070 Eh
Sum of electronic and thermal Free Energies -1317.273633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3502 9.4089 2.7120 10.3493

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5895 -131.7433 -136.2048 25.3494 12.1962 -2.1395

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