GENERAL INFO

Title: 000034780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27995
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: -2195.49624148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1785 -0.2766 -3.4896 6.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2067 -174.0246 -210.3587 2.9629 11.6332 -9.2638

JOB |

Energies

Energy Value Units
SCF Done: -2195.49621710 Eh
Zero-point correction 0.352136 Eh
Thermal correction to Energy 0.381815 Eh
Thermal correction to Enthalpy 0.382759 Eh
Thermal correction to Gibbs Free Energy 0.285791 Eh
Sum of electronic and zero-point Energies -2195.144081 Eh
Sum of electronic and thermal Energies -2195.114402 Eh
Sum of electronic and thermal Enthalpies -2195.113458 Eh
Sum of electronic and thermal Free Energies -2195.210426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2517 -1.7304 2.9155 6.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.8034 -188.1407 -195.6862 -7.6473 9.7642 19.8101

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