GENERAL INFO

Title: 000171031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 5 S 1
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: -1688.16501311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3328 -3.0984 0.0675 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7196 -169.7724 -174.9315 -7.4861 -13.5174 15.2333

JOB |

Energies

Energy Value Units
SCF Done: -1688.16493939 Eh
Zero-point correction 0.342786 Eh
Thermal correction to Energy 0.367682 Eh
Thermal correction to Enthalpy 0.368627 Eh
Thermal correction to Gibbs Free Energy 0.283903 Eh
Sum of electronic and zero-point Energies -1687.822153 Eh
Sum of electronic and thermal Energies -1687.797257 Eh
Sum of electronic and thermal Enthalpies -1687.796313 Eh
Sum of electronic and thermal Free Energies -1687.881036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 3.0492 0.2454 3.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4335 -173.5379 -169.3013 4.6408 15.6732 15.8571

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