GENERAL INFO

Title: 000293065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26N4O6S2
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: -2165.73426554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5605 -2.8380 2.5268 4.1078

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3894 -154.0990 -198.8295 -16.0844 -32.4493 0.9046

JOB |

Energies

Energy Value Units
SCF Done: -2165.73427488 Eh
Zero-point correction 0.423992 Eh
Thermal correction to Energy 0.458219 Eh
Thermal correction to Enthalpy 0.459163 Eh
Thermal correction to Gibbs Free Energy 0.355512 Eh
Sum of electronic and zero-point Energies -2165.310282 Eh
Sum of electronic and thermal Energies -2165.276056 Eh
Sum of electronic and thermal Enthalpies -2165.275112 Eh
Sum of electronic and thermal Free Energies -2165.378762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6433 -2.3422 -2.9473 4.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.6506 -153.0148 -196.8913 16.8603 -29.9658 2.9533

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