GENERAL INFO

Title: 000194056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 9 N 1 O 9 S 4
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: -2974.77257352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3394 1.2172 -1.3872 2.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.2845 -204.3897 -212.3833 -1.7493 -6.2191 -10.1447

JOB |

Energies

Energy Value Units
SCF Done: -2974.77255521 Eh
Zero-point correction 0.233806 Eh
Thermal correction to Energy 0.264344 Eh
Thermal correction to Enthalpy 0.265288 Eh
Thermal correction to Gibbs Free Energy 0.170216 Eh
Sum of electronic and zero-point Energies -2974.538749 Eh
Sum of electronic and thermal Energies -2974.508212 Eh
Sum of electronic and thermal Enthalpies -2974.507267 Eh
Sum of electronic and thermal Free Energies -2974.602340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5054 0.9231 1.3240 2.9803

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.7124 -204.2853 -213.2488 -4.4152 -7.8355 8.7813

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