GENERAL INFO

Title: 000280392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22N2O2S
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: -1279.48260590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8564 5.2378 1.8165 6.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3279 -138.1375 -133.6730 24.4145 3.2951 -5.4588

JOB |

Energies

Energy Value Units
SCF Done: -1279.48263081 Eh
Zero-point correction 0.351362 Eh
Thermal correction to Energy 0.371613 Eh
Thermal correction to Enthalpy 0.372558 Eh
Thermal correction to Gibbs Free Energy 0.300697 Eh
Sum of electronic and zero-point Energies -1279.131269 Eh
Sum of electronic and thermal Energies -1279.111017 Eh
Sum of electronic and thermal Enthalpies -1279.110073 Eh
Sum of electronic and thermal Free Energies -1279.181934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6490 5.3310 -1.8597 6.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1387 -139.4195 -133.8138 -23.1782 3.5739 5.3818

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