GENERAL INFO

Title: 000218912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129260
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: -1242.59076588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6286 0.2078 1.8531 3.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9523 -121.6099 -141.7170 -6.0920 -15.8997 3.0489

JOB |

Energies

Energy Value Units
SCF Done: -1242.59092129 Eh
Zero-point correction 0.356582 Eh
Thermal correction to Energy 0.377364 Eh
Thermal correction to Enthalpy 0.378308 Eh
Thermal correction to Gibbs Free Energy 0.305029 Eh
Sum of electronic and zero-point Energies -1242.234340 Eh
Sum of electronic and thermal Energies -1242.213558 Eh
Sum of electronic and thermal Enthalpies -1242.212613 Eh
Sum of electronic and thermal Free Energies -1242.285892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6729 0.0458 -1.7991 3.2223

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1096 -123.3043 -138.9719 3.3598 16.1659 5.7525

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