GENERAL INFO

Title: 000125139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 4 O 7 S 1
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: -1843.32067209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2731 -0.6144 -3.4189 3.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8962 -171.2671 -190.4584 -9.2652 29.6024 -8.4702

JOB |

Energies

Energy Value Units
SCF Done: -1843.32063536 Eh
Zero-point correction 0.440698 Eh
Thermal correction to Energy 0.472929 Eh
Thermal correction to Enthalpy 0.473873 Eh
Thermal correction to Gibbs Free Energy 0.369849 Eh
Sum of electronic and zero-point Energies -1842.879937 Eh
Sum of electronic and thermal Energies -1842.847707 Eh
Sum of electronic and thermal Enthalpies -1842.846763 Eh
Sum of electronic and thermal Free Energies -1842.950786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 1.0071 3.3354 3.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5970 -168.6938 -194.1637 -12.8791 -25.7080 8.3404

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