GENERAL INFO

Title: 000280418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176649
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: -1317.50278653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6257 -4.8023 -3.7381 6.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7372 -150.0030 -139.1428 3.7082 12.7923 -9.0366

JOB |

Energies

Energy Value Units
SCF Done: -1317.50263879 Eh
Zero-point correction 0.351665 Eh
Thermal correction to Energy 0.374926 Eh
Thermal correction to Enthalpy 0.375870 Eh
Thermal correction to Gibbs Free Energy 0.295010 Eh
Sum of electronic and zero-point Energies -1317.150974 Eh
Sum of electronic and thermal Energies -1317.127713 Eh
Sum of electronic and thermal Enthalpies -1317.126768 Eh
Sum of electronic and thermal Free Energies -1317.207629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5121 3.8646 4.4944 6.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8394 -140.6810 -145.4409 10.3613 14.0664 -6.1765

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