GENERAL INFO

Title: 000174424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 6 O 6 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: -1792.68087041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0831 -5.2893 1.2562 6.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6739 -187.9450 -192.0710 9.2208 -20.8170 16.8901

JOB |

Energies

Energy Value Units
SCF Done: -1792.68082067 Eh
Zero-point correction 0.270601 Eh
Thermal correction to Energy 0.298068 Eh
Thermal correction to Enthalpy 0.299012 Eh
Thermal correction to Gibbs Free Energy 0.208329 Eh
Sum of electronic and zero-point Energies -1792.410220 Eh
Sum of electronic and thermal Energies -1792.382753 Eh
Sum of electronic and thermal Enthalpies -1792.381809 Eh
Sum of electronic and thermal Free Energies -1792.472492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2917 -5.0836 1.5437 6.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2764 -202.8305 -176.7084 -16.7322 -14.6756 -10.3991

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