GENERAL INFO

Title: 000255502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N4O6S
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: -1691.98876005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4451 -8.1865 1.6451 9.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0717 -182.4324 -164.4284 18.9875 0.5088 -6.8493

JOB |

Energies

Energy Value Units
SCF Done: -1691.98870411 Eh
Zero-point correction 0.417135 Eh
Thermal correction to Energy 0.448572 Eh
Thermal correction to Enthalpy 0.449516 Eh
Thermal correction to Gibbs Free Energy 0.350406 Eh
Sum of electronic and zero-point Energies -1691.571569 Eh
Sum of electronic and thermal Energies -1691.540132 Eh
Sum of electronic and thermal Enthalpies -1691.539188 Eh
Sum of electronic and thermal Free Energies -1691.638298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6427 2.5099 -0.7782 9.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4802 -153.6519 -166.1165 -23.0093 -2.7550 -9.4276

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