GENERAL INFO

Title: 000259492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N4O8S2
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: -2312.29470602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1312 2.0905 -4.4100 5.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7491 -219.7559 -227.2665 51.5951 -11.8827 7.0228

JOB |

Energies

Energy Value Units
SCF Done: -2312.29464040 Eh
Zero-point correction 0.371790 Eh
Thermal correction to Energy 0.403797 Eh
Thermal correction to Enthalpy 0.404741 Eh
Thermal correction to Gibbs Free Energy 0.302453 Eh
Sum of electronic and zero-point Energies -2311.922851 Eh
Sum of electronic and thermal Energies -2311.890844 Eh
Sum of electronic and thermal Enthalpies -2311.889900 Eh
Sum of electronic and thermal Free Energies -2311.992188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8253 4.5726 0.9245 5.0096

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2505 -217.4916 -217.6334 -41.1943 33.2009 -7.0690

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