GENERAL INFO

Title: 000003441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 4 O 3 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: -1902.61110160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1861 4.6054 1.0684 7.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2542 -179.6687 -161.3667 -14.4449 10.0204 16.7545

JOB |

Energies

Energy Value Units
SCF Done: -1902.61105848 Eh
Zero-point correction 0.418603 Eh
Thermal correction to Energy 0.446605 Eh
Thermal correction to Enthalpy 0.447549 Eh
Thermal correction to Gibbs Free Energy 0.358856 Eh
Sum of electronic and zero-point Energies -1902.192455 Eh
Sum of electronic and thermal Energies -1902.164454 Eh
Sum of electronic and thermal Enthalpies -1902.163509 Eh
Sum of electronic and thermal Free Energies -1902.252202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8237 -5.4322 2.2582 7.0163

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2436 -193.2045 -155.7813 -13.1834 -4.6383 -12.7489

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