GENERAL INFO

Title: 000103067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 3 O 9 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: -2650.43326062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4440 -5.0147 -3.2209 7.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.6512 -194.8340 -209.1631 35.0259 -0.2069 -11.8677

JOB |

Energies

Energy Value Units
SCF Done: -2650.43327356 Eh
Zero-point correction 0.277899 Eh
Thermal correction to Energy 0.310172 Eh
Thermal correction to Enthalpy 0.311116 Eh
Thermal correction to Gibbs Free Energy 0.210911 Eh
Sum of electronic and zero-point Energies -2650.155374 Eh
Sum of electronic and thermal Energies -2650.123102 Eh
Sum of electronic and thermal Enthalpies -2650.122158 Eh
Sum of electronic and thermal Free Energies -2650.222363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0274 -5.3487 3.2311 7.4343

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9762 -189.6052 -209.3438 -34.2045 -0.1505 11.6043

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