GENERAL INFO

Title: 000002618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 8 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: -2473.05052122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4555 -0.9310 6.3565 10.6192

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8753 -186.3825 -189.4614 -20.1986 36.0312 -8.5756

JOB |

Energies

Energy Value Units
SCF Done: -2473.05051504 Eh
Zero-point correction 0.290268 Eh
Thermal correction to Energy 0.318588 Eh
Thermal correction to Enthalpy 0.319532 Eh
Thermal correction to Gibbs Free Energy 0.225026 Eh
Sum of electronic and zero-point Energies -2472.760247 Eh
Sum of electronic and thermal Energies -2472.731927 Eh
Sum of electronic and thermal Enthalpies -2472.730983 Eh
Sum of electronic and thermal Free Energies -2472.825489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4325 1.1468 6.3527 10.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.7870 -184.6170 -190.0935 -22.2796 -37.5930 8.6284

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