GENERAL INFO

Title: 000025703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 2 S 4
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: -2509.22861556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8242 5.0668 2.6650 5.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8968 -199.7393 -191.6994 -0.7880 3.0479 1.6161

JOB |

Energies

Energy Value Units
SCF Done: -2509.22846813 Eh
Zero-point correction 0.403429 Eh
Thermal correction to Energy 0.429807 Eh
Thermal correction to Enthalpy 0.430751 Eh
Thermal correction to Gibbs Free Energy 0.343660 Eh
Sum of electronic and zero-point Energies -2508.825039 Eh
Sum of electronic and thermal Energies -2508.798661 Eh
Sum of electronic and thermal Enthalpies -2508.797717 Eh
Sum of electronic and thermal Free Energies -2508.884808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4917 3.6238 0.3855 5.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2695 -169.3328 -194.3605 24.6852 -2.6204 4.0259

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