GENERAL INFO

Title: 000265312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O3S
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: -1395.28768232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0042 -3.9420 -0.2505 5.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4981 -148.3360 -144.0667 9.5647 8.8107 -2.7855

JOB |

Energies

Energy Value Units
SCF Done: -1395.28760544 Eh
Zero-point correction 0.407438 Eh
Thermal correction to Energy 0.431593 Eh
Thermal correction to Enthalpy 0.432537 Eh
Thermal correction to Gibbs Free Energy 0.351506 Eh
Sum of electronic and zero-point Energies -1394.880168 Eh
Sum of electronic and thermal Energies -1394.856013 Eh
Sum of electronic and thermal Enthalpies -1394.855069 Eh
Sum of electronic and thermal Free Energies -1394.936099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3406 4.4304 -0.9212 5.6246

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3342 -149.3467 -145.3622 6.4853 -9.1148 4.6942

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