GENERAL INFO

Title: 000132416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 9 O 4 S 3
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: -2685.36520792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9546 -3.3870 -1.4161 4.1590

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.3245 -208.6887 -240.5616 -13.3477 -31.4013 -10.7136

JOB |

Energies

Energy Value Units
SCF Done: -2685.36515862 Eh
Zero-point correction 0.420087 Eh
Thermal correction to Energy 0.454884 Eh
Thermal correction to Enthalpy 0.455828 Eh
Thermal correction to Gibbs Free Energy 0.346752 Eh
Sum of electronic and zero-point Energies -2684.945072 Eh
Sum of electronic and thermal Energies -2684.910275 Eh
Sum of electronic and thermal Enthalpies -2684.909331 Eh
Sum of electronic and thermal Free Energies -2685.018406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4803 -3.7013 -1.1869 4.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.0840 -206.8425 -238.4359 -15.0688 -32.1564 -8.8774

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