GENERAL INFO

Title: 000295829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O6S
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: -1421.94082758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5253 4.8432 0.9291 6.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1866 -140.1948 -137.9467 -11.4100 3.8803 6.0234

JOB |

Energies

Energy Value Units
SCF Done: -1421.94088886 Eh
Zero-point correction 0.233178 Eh
Thermal correction to Energy 0.253804 Eh
Thermal correction to Enthalpy 0.254748 Eh
Thermal correction to Gibbs Free Energy 0.179215 Eh
Sum of electronic and zero-point Energies -1421.707711 Eh
Sum of electronic and thermal Energies -1421.687085 Eh
Sum of electronic and thermal Enthalpies -1421.686141 Eh
Sum of electronic and thermal Free Energies -1421.761674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3513 -4.2843 -2.7400 6.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6759 -144.1937 -134.3352 8.6791 -0.8111 3.3702

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