GENERAL INFO

Title: 000256699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162394
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: -1130.57351489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5319 3.7049 1.3872 3.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1434 -138.9009 -117.8783 13.4657 7.3767 -1.6566

JOB |

Energies

Energy Value Units
SCF Done: -1130.57353239 Eh
Zero-point correction 0.369684 Eh
Thermal correction to Energy 0.389479 Eh
Thermal correction to Enthalpy 0.390423 Eh
Thermal correction to Gibbs Free Energy 0.318847 Eh
Sum of electronic and zero-point Energies -1130.203848 Eh
Sum of electronic and thermal Energies -1130.184054 Eh
Sum of electronic and thermal Enthalpies -1130.183110 Eh
Sum of electronic and thermal Free Energies -1130.254685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4203 -3.9298 0.5645 3.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0444 -135.0802 -121.3760 -13.9043 -0.3273 8.1417

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