GENERAL INFO

Title: 000110193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 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: -1760.80462491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5765 8.0759 -1.3468 8.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1864 -174.5005 -181.3681 -24.6254 3.2873 10.0862

JOB |

Energies

Energy Value Units
SCF Done: -1760.80454751 Eh
Zero-point correction 0.298749 Eh
Thermal correction to Energy 0.325643 Eh
Thermal correction to Enthalpy 0.326587 Eh
Thermal correction to Gibbs Free Energy 0.238232 Eh
Sum of electronic and zero-point Energies -1760.505799 Eh
Sum of electronic and thermal Energies -1760.478905 Eh
Sum of electronic and thermal Enthalpies -1760.477961 Eh
Sum of electronic and thermal Free Energies -1760.566315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9387 -8.3071 1.4764 8.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0868 -166.1775 -181.8946 29.7834 -3.6277 9.7501

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