GENERAL INFO

Title: 000004806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 N 3 O 5 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: -1990.31479735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2683 -2.6328 1.2594 8.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0705 -177.4485 -152.7620 -24.9401 -16.7816 0.4413

JOB |

Energies

Energy Value Units
SCF Done: -1990.31475477 Eh
Zero-point correction 0.274733 Eh
Thermal correction to Energy 0.299663 Eh
Thermal correction to Enthalpy 0.300607 Eh
Thermal correction to Gibbs Free Energy 0.214805 Eh
Sum of electronic and zero-point Energies -1990.040022 Eh
Sum of electronic and thermal Energies -1990.015092 Eh
Sum of electronic and thermal Enthalpies -1990.014148 Eh
Sum of electronic and thermal Free Energies -1990.099949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9429 0.6334 3.6606 8.7687

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9927 -160.2453 -177.5979 -18.8484 -10.6539 -10.8738

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