GENERAL INFO

Title: 000092894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 4 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: -1762.17631982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1116 8.5554 0.8868 8.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6460 -176.7962 -178.2992 1.4257 -3.7286 -15.9984

JOB |

Energies

Energy Value Units
SCF Done: -1762.17628106 Eh
Zero-point correction 0.323471 Eh
Thermal correction to Energy 0.349993 Eh
Thermal correction to Enthalpy 0.350937 Eh
Thermal correction to Gibbs Free Energy 0.263500 Eh
Sum of electronic and zero-point Energies -1761.852810 Eh
Sum of electronic and thermal Energies -1761.826288 Eh
Sum of electronic and thermal Enthalpies -1761.825344 Eh
Sum of electronic and thermal Free Energies -1761.912781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6494 7.5930 -3.2462 8.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5072 -166.2803 -185.8158 -9.1707 0.3527 11.8502

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