GENERAL INFO

Title: 000034025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 2 O 7 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: -2484.31647348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2600 -0.9343 -1.8313 4.7301

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2266 -218.1439 -199.9670 5.5955 0.8082 -10.2763

JOB |

Energies

Energy Value Units
SCF Done: -2484.31648712 Eh
Zero-point correction 0.283404 Eh
Thermal correction to Energy 0.313141 Eh
Thermal correction to Enthalpy 0.314085 Eh
Thermal correction to Gibbs Free Energy 0.217121 Eh
Sum of electronic and zero-point Energies -2484.033083 Eh
Sum of electronic and thermal Energies -2484.003347 Eh
Sum of electronic and thermal Enthalpies -2484.002402 Eh
Sum of electronic and thermal Free Energies -2484.099366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2827 0.5773 -1.9243 4.7305

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6762 -216.5866 -200.2824 8.9052 -0.3098 10.9239

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