GENERAL INFO

Title: 000281951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191654
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: -1279.47445457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6710 5.4490 -1.4407 5.8787

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6427 -143.4568 -133.2917 -17.7956 -0.3525 5.7398

JOB |

Energies

Energy Value Units
SCF Done: -1279.47441313 Eh
Zero-point correction 0.349108 Eh
Thermal correction to Energy 0.370160 Eh
Thermal correction to Enthalpy 0.371104 Eh
Thermal correction to Gibbs Free Energy 0.297672 Eh
Sum of electronic and zero-point Energies -1279.125305 Eh
Sum of electronic and thermal Energies -1279.104253 Eh
Sum of electronic and thermal Enthalpies -1279.103309 Eh
Sum of electronic and thermal Free Energies -1279.176741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6319 -5.4032 -1.6416 5.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0546 -143.0836 -133.8662 -17.1771 -1.0560 -5.8018

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