GENERAL INFO

Title: 000109758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 7 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: -1687.26867428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2516 -2.3367 -3.0762 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0135 -152.3088 -169.4194 -30.4502 4.6028 6.6033

JOB |

Energies

Energy Value Units
SCF Done: -1687.26866923 Eh
Zero-point correction 0.264647 Eh
Thermal correction to Energy 0.289246 Eh
Thermal correction to Enthalpy 0.290191 Eh
Thermal correction to Gibbs Free Energy 0.207347 Eh
Sum of electronic and zero-point Energies -1687.004023 Eh
Sum of electronic and thermal Energies -1686.979423 Eh
Sum of electronic and thermal Enthalpies -1686.978479 Eh
Sum of electronic and thermal Free Energies -1687.061322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1775 -2.4039 3.0535 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.8850 -150.9441 -169.4500 28.5203 4.2512 -6.1170

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