GENERAL INFO

Title: 000082278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 6 O 6 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: -2269.12454559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 -11.1573 -1.9315 11.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9073 -180.4342 -193.1887 -0.7365 -0.2551 27.4575

JOB |

Energies

Energy Value Units
SCF Done: -2269.12452324 Eh
Zero-point correction 0.327750 Eh
Thermal correction to Energy 0.358537 Eh
Thermal correction to Enthalpy 0.359481 Eh
Thermal correction to Gibbs Free Energy 0.262197 Eh
Sum of electronic and zero-point Energies -2268.796773 Eh
Sum of electronic and thermal Energies -2268.765986 Eh
Sum of electronic and thermal Enthalpies -2268.765042 Eh
Sum of electronic and thermal Free Energies -2268.862326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0397 10.9558 2.8632 11.3238

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.9037 -157.3900 -211.6806 -0.5069 0.1458 -12.5922

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