GENERAL INFO

Title: 000217823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O6S2
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: -1742.43017929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8043 4.0427 2.9387 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6319 -102.6018 -140.2137 -3.0664 2.3922 0.0346

JOB |

Energies

Energy Value Units
SCF Done: -1742.43018893 Eh
Zero-point correction 0.198111 Eh
Thermal correction to Energy 0.218779 Eh
Thermal correction to Enthalpy 0.219723 Eh
Thermal correction to Gibbs Free Energy 0.149178 Eh
Sum of electronic and zero-point Energies -1742.232078 Eh
Sum of electronic and thermal Energies -1742.211410 Eh
Sum of electronic and thermal Enthalpies -1742.210466 Eh
Sum of electronic and thermal Free Energies -1742.281011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6736 4.0894 2.9516 5.3137

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8945 -102.3905 -140.4296 -1.1140 2.3815 0.0421

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