GENERAL INFO

Title: 000004464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 O 12 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: -2858.60750075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4983 -2.7660 -2.4987 6.6428

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.5113 -243.0521 -225.5640 -18.9286 28.8813 -3.8788

JOB |

Energies

Energy Value Units
SCF Done: -2858.60746386 Eh
Zero-point correction 0.281416 Eh
Thermal correction to Energy 0.314964 Eh
Thermal correction to Enthalpy 0.315908 Eh
Thermal correction to Gibbs Free Energy 0.213977 Eh
Sum of electronic and zero-point Energies -2858.326048 Eh
Sum of electronic and thermal Energies -2858.292500 Eh
Sum of electronic and thermal Enthalpies -2858.291556 Eh
Sum of electronic and thermal Free Energies -2858.393487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2859 2.9075 2.7811 6.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.1244 -239.8608 -227.6292 23.2814 -26.5276 -5.1481

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