GENERAL INFO

Title: 000217520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O5S2
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: -1952.26065210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4299 -2.2542 1.4949 7.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4231 -156.2664 -163.7718 -20.0862 -2.5924 -6.7850

JOB |

Energies

Energy Value Units
SCF Done: -1952.26063761 Eh
Zero-point correction 0.350540 Eh
Thermal correction to Energy 0.379575 Eh
Thermal correction to Enthalpy 0.380519 Eh
Thermal correction to Gibbs Free Energy 0.282997 Eh
Sum of electronic and zero-point Energies -1951.910098 Eh
Sum of electronic and thermal Energies -1951.881063 Eh
Sum of electronic and thermal Enthalpies -1951.880118 Eh
Sum of electronic and thermal Free Energies -1951.977641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3758 2.4440 1.4643 7.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2418 -155.3720 -164.9186 -20.5501 3.7153 6.2270

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