GENERAL INFO

Title: 000233341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2S
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: -1131.75417641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2437 1.5577 -0.9964 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7716 -121.9059 -123.0554 -6.2226 1.8891 -1.9912

JOB |

Energies

Energy Value Units
SCF Done: -1131.75417213 Eh
Zero-point correction 0.389979 Eh
Thermal correction to Energy 0.411046 Eh
Thermal correction to Enthalpy 0.411990 Eh
Thermal correction to Gibbs Free Energy 0.336756 Eh
Sum of electronic and zero-point Energies -1131.364193 Eh
Sum of electronic and thermal Energies -1131.343126 Eh
Sum of electronic and thermal Enthalpies -1131.342182 Eh
Sum of electronic and thermal Free Energies -1131.417416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 1.5664 0.9874 1.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1379 -121.4830 -123.0811 5.4321 1.4908 2.0526

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