GENERAL INFO

Title: 000256550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2S
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: -1130.57321976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5553 -3.6028 1.7277 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3110 -139.1403 -118.0779 -11.9601 7.6617 4.1781

JOB |

Energies

Energy Value Units
SCF Done: -1130.57312550 Eh
Zero-point correction 0.370272 Eh
Thermal correction to Energy 0.389985 Eh
Thermal correction to Enthalpy 0.390929 Eh
Thermal correction to Gibbs Free Energy 0.319154 Eh
Sum of electronic and zero-point Energies -1130.202853 Eh
Sum of electronic and thermal Energies -1130.183140 Eh
Sum of electronic and thermal Enthalpies -1130.182196 Eh
Sum of electronic and thermal Free Energies -1130.253971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3358 -4.0193 0.0310 4.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7221 -138.6846 -118.7063 12.2656 1.6137 6.2665

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