GENERAL INFO

Title: 000129707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 5 S 2
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: -1770.49030523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7167 -2.4681 3.5562 4.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8397 -157.4484 -163.0788 -3.1523 4.8615 8.6959

JOB |

Energies

Energy Value Units
SCF Done: -1770.49015241 Eh
Zero-point correction 0.428791 Eh
Thermal correction to Energy 0.454605 Eh
Thermal correction to Enthalpy 0.455549 Eh
Thermal correction to Gibbs Free Energy 0.371855 Eh
Sum of electronic and zero-point Energies -1770.061361 Eh
Sum of electronic and thermal Energies -1770.035548 Eh
Sum of electronic and thermal Enthalpies -1770.034604 Eh
Sum of electronic and thermal Free Energies -1770.118297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6229 -0.6760 4.2906 4.3880

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1403 -151.5738 -168.0643 -0.8772 6.0858 2.7054

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