GENERAL INFO

Title: 000282205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O2S
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: -1205.75999861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8263 6.8981 2.4495 7.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5030 -156.9441 -125.9947 -0.8457 -8.9356 -8.7908

JOB |

Energies

Energy Value Units
SCF Done: -1205.75998984 Eh
Zero-point correction 0.388082 Eh
Thermal correction to Energy 0.407797 Eh
Thermal correction to Enthalpy 0.408742 Eh
Thermal correction to Gibbs Free Energy 0.338781 Eh
Sum of electronic and zero-point Energies -1205.371908 Eh
Sum of electronic and thermal Energies -1205.352192 Eh
Sum of electronic and thermal Enthalpies -1205.351248 Eh
Sum of electronic and thermal Free Energies -1205.421209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2935 6.2910 -1.9596 7.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4219 -147.6312 -126.8756 15.7615 -8.8897 2.4567

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