GENERAL INFO

Title: 000293060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N4O6S2
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: -2050.38029563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8772 5.2772 -6.4305 8.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3390 -190.3367 -176.1856 -13.5700 3.8466 11.2328

JOB |

Energies

Energy Value Units
SCF Done: -2050.38024586 Eh
Zero-point correction 0.381875 Eh
Thermal correction to Energy 0.416037 Eh
Thermal correction to Enthalpy 0.416982 Eh
Thermal correction to Gibbs Free Energy 0.311071 Eh
Sum of electronic and zero-point Energies -2049.998371 Eh
Sum of electronic and thermal Energies -2049.964209 Eh
Sum of electronic and thermal Enthalpies -2049.963264 Eh
Sum of electronic and thermal Free Energies -2050.069175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1607 5.1590 6.4815 8.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4429 -189.5310 -176.9023 14.4768 4.8305 -11.3135

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