GENERAL INFO

Title: 000108087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6 O 10 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: -2340.34974769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2184 2.2586 -1.6926 8.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9632 -181.6802 -194.4728 3.7126 13.9413 -17.0052

JOB |

Energies

Energy Value Units
SCF Done: -2340.34972443 Eh
Zero-point correction 0.288730 Eh
Thermal correction to Energy 0.320170 Eh
Thermal correction to Enthalpy 0.321115 Eh
Thermal correction to Gibbs Free Energy 0.220294 Eh
Sum of electronic and zero-point Energies -2340.060994 Eh
Sum of electronic and thermal Energies -2340.029554 Eh
Sum of electronic and thermal Enthalpies -2340.028610 Eh
Sum of electronic and thermal Free Energies -2340.129430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6211 4.1088 -0.7327 8.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9189 -179.8098 -199.7248 2.8927 4.1282 -16.3182

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