GENERAL INFO

Title: 000285295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O7S
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: -1342.23649135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9447 1.2679 2.1896 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5843 -122.0121 -114.1486 -6.5200 12.9012 0.4304

JOB |

Energies

Energy Value Units
SCF Done: -1342.23651708 Eh
Zero-point correction 0.166462 Eh
Thermal correction to Energy 0.184564 Eh
Thermal correction to Enthalpy 0.185508 Eh
Thermal correction to Gibbs Free Energy 0.118050 Eh
Sum of electronic and zero-point Energies -1342.070055 Eh
Sum of electronic and thermal Energies -1342.051954 Eh
Sum of electronic and thermal Enthalpies -1342.051009 Eh
Sum of electronic and thermal Free Energies -1342.118467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0051 -0.7361 2.3962 2.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9393 -121.0415 -114.5182 -9.3924 -10.5913 2.0273

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