GENERAL INFO

Title: 000294893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N4O6S2
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: -2092.45051078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3342 1.2343 -3.4853 3.7125

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8223 -186.2920 -173.7338 5.1899 -1.7744 -7.6322

JOB |

Energies

Energy Value Units
SCF Done: -2092.45042332 Eh
Zero-point correction 0.467612 Eh
Thermal correction to Energy 0.501372 Eh
Thermal correction to Enthalpy 0.502316 Eh
Thermal correction to Gibbs Free Energy 0.397824 Eh
Sum of electronic and zero-point Energies -2091.982811 Eh
Sum of electronic and thermal Energies -2091.949051 Eh
Sum of electronic and thermal Enthalpies -2091.948107 Eh
Sum of electronic and thermal Free Energies -2092.052599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3555 -0.5336 3.6555 3.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2612 -189.1549 -173.1166 -5.9571 2.9318 -4.7374

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