GENERAL INFO

Title: 000299555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O8S2
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: -2194.52507080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0022 -3.0158 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7608 -188.6957 -186.6363 72.8664 -0.0528 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -2194.52503417 Eh
Zero-point correction 0.287381 Eh
Thermal correction to Energy 0.315021 Eh
Thermal correction to Enthalpy 0.315965 Eh
Thermal correction to Gibbs Free Energy 0.225394 Eh
Sum of electronic and zero-point Energies -2194.237653 Eh
Sum of electronic and thermal Energies -2194.210013 Eh
Sum of electronic and thermal Enthalpies -2194.209069 Eh
Sum of electronic and thermal Free Energies -2194.299640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 0.0002 -3.0158 3.0158

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4067 -184.0547 -184.9114 73.1946 0.0050 -0.0025

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