GENERAL INFO

Title: 000086426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 6 O 7 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: -2269.39756214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0824 -5.3454 6.7937 8.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7775 -192.5444 -193.7286 3.3606 -33.8753 20.5513

JOB |

Energies

Energy Value Units
SCF Done: -2269.39753047 Eh
Zero-point correction 0.344237 Eh
Thermal correction to Energy 0.376178 Eh
Thermal correction to Enthalpy 0.377122 Eh
Thermal correction to Gibbs Free Energy 0.278464 Eh
Sum of electronic and zero-point Energies -2269.053293 Eh
Sum of electronic and thermal Energies -2269.021353 Eh
Sum of electronic and thermal Enthalpies -2269.020409 Eh
Sum of electronic and thermal Free Energies -2269.119066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4129 -0.5011 8.2856 8.6443

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8383 -183.0422 -194.2565 -24.1205 26.7024 -1.3425

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