GENERAL INFO

Title: 000215923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O3S
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: -1392.87126247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9078 2.0589 -0.0404 2.8072

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6301 -136.1309 -142.9615 0.0775 9.0589 -5.0649

JOB |

Energies

Energy Value Units
SCF Done: -1392.87145717 Eh
Zero-point correction 0.367653 Eh
Thermal correction to Energy 0.388520 Eh
Thermal correction to Enthalpy 0.389465 Eh
Thermal correction to Gibbs Free Energy 0.315444 Eh
Sum of electronic and zero-point Energies -1392.503804 Eh
Sum of electronic and thermal Energies -1392.482937 Eh
Sum of electronic and thermal Enthalpies -1392.481993 Eh
Sum of electronic and thermal Free Energies -1392.556013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9708 1.9881 0.2227 2.8082

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1189 -136.7749 -142.4593 -2.8271 9.4254 5.8093

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