GENERAL INFO

Title: 000218175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H34N4S2
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: -1720.00665746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4323 2.4091 -0.0707 2.4486

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9915 -158.5521 -161.0369 3.8284 0.2288 -4.2019

JOB |

Energies

Energy Value Units
SCF Done: -1720.00641323 Eh
Zero-point correction 0.504847 Eh
Thermal correction to Energy 0.531637 Eh
Thermal correction to Enthalpy 0.532581 Eh
Thermal correction to Gibbs Free Energy 0.444774 Eh
Sum of electronic and zero-point Energies -1719.501566 Eh
Sum of electronic and thermal Energies -1719.474776 Eh
Sum of electronic and thermal Enthalpies -1719.473832 Eh
Sum of electronic and thermal Free Energies -1719.561640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1750 -2.4415 -0.0514 2.4483

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7594 -161.2854 -161.0914 0.7753 0.8641 4.3438

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