GENERAL INFO

Title: 000046340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 O 2 S 1
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: -1318.96362229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1502 2.0642 0.1165 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8757 -137.4227 -148.5837 -9.8425 1.1788 7.4850

JOB |

Energies

Energy Value Units
SCF Done: -1318.96358882 Eh
Zero-point correction 0.383425 Eh
Thermal correction to Energy 0.404531 Eh
Thermal correction to Enthalpy 0.405475 Eh
Thermal correction to Gibbs Free Energy 0.330104 Eh
Sum of electronic and zero-point Energies -1318.580164 Eh
Sum of electronic and thermal Energies -1318.559058 Eh
Sum of electronic and thermal Enthalpies -1318.558114 Eh
Sum of electronic and thermal Free Energies -1318.633485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1098 2.1158 -0.2262 3.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3114 -137.9961 -148.5383 10.3814 0.7400 -6.9768

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