GENERAL INFO

Title: 000224835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O8S
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: -1796.68022282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4610 -2.3302 3.0003 6.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4429 -190.3861 -195.2674 -10.9810 30.6192 10.3026

JOB |

Energies

Energy Value Units
SCF Done: -1796.68020522 Eh
Zero-point correction 0.285473 Eh
Thermal correction to Energy 0.313445 Eh
Thermal correction to Enthalpy 0.314389 Eh
Thermal correction to Gibbs Free Energy 0.220936 Eh
Sum of electronic and zero-point Energies -1796.394733 Eh
Sum of electronic and thermal Energies -1796.366761 Eh
Sum of electronic and thermal Enthalpies -1796.365816 Eh
Sum of electronic and thermal Free Energies -1796.459269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4694 4.8708 0.7406 6.6520

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9752 -184.4015 -178.5066 -39.3410 -9.5319 13.3398

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