GENERAL INFO

Title: 000036831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 5 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: -2195.49643777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8326 -1.4204 -1.1843 6.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5819 -196.8424 -189.9846 10.0276 13.4312 -18.2155

JOB |

Energies

Energy Value Units
SCF Done: -2195.49638817 Eh
Zero-point correction 0.352206 Eh
Thermal correction to Energy 0.380900 Eh
Thermal correction to Enthalpy 0.381845 Eh
Thermal correction to Gibbs Free Energy 0.289121 Eh
Sum of electronic and zero-point Energies -2195.144183 Eh
Sum of electronic and thermal Energies -2195.115488 Eh
Sum of electronic and thermal Enthalpies -2195.114544 Eh
Sum of electronic and thermal Free Energies -2195.207267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7491 -1.8570 0.9738 6.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.8503 -198.4714 -187.2734 -10.5745 13.8067 16.6811

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