GENERAL INFO

Title: 000281346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175904
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: -1421.82766149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3472 -5.7869 -3.0682 6.9579

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7052 -137.9360 -121.2518 0.7058 18.3993 -2.1319

JOB |

Energies

Energy Value Units
SCF Done: -1421.82768976 Eh
Zero-point correction 0.228536 Eh
Thermal correction to Energy 0.249745 Eh
Thermal correction to Enthalpy 0.250690 Eh
Thermal correction to Gibbs Free Energy 0.175838 Eh
Sum of electronic and zero-point Energies -1421.599153 Eh
Sum of electronic and thermal Energies -1421.577944 Eh
Sum of electronic and thermal Enthalpies -1421.577000 Eh
Sum of electronic and thermal Free Energies -1421.651851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2384 2.0996 -6.2440 6.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1064 -129.2924 -132.6945 -13.6543 -16.2384 5.5051

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