GENERAL INFO

Title: 000108324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6 S 2
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: -1969.58129675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9780 3.5907 5.0655 6.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3390 -155.0122 -144.8900 -16.5045 -0.8962 5.7284

JOB |

Energies

Energy Value Units
SCF Done: -1969.58135733 Eh
Zero-point correction 0.289145 Eh
Thermal correction to Energy 0.317406 Eh
Thermal correction to Enthalpy 0.318350 Eh
Thermal correction to Gibbs Free Energy 0.226935 Eh
Sum of electronic and zero-point Energies -1969.292213 Eh
Sum of electronic and thermal Energies -1969.263951 Eh
Sum of electronic and thermal Enthalpies -1969.263007 Eh
Sum of electronic and thermal Free Energies -1969.354423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6969 -1.0248 6.5945 6.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9478 -154.6247 -149.2042 -9.0685 -15.4093 -4.0298

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