GENERAL INFO

Title: 000019071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 7 S 2
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: -1817.58096839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3333 5.5310 0.0481 6.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9638 -133.1742 -142.2175 -2.6197 21.0464 -0.9485

JOB |

Energies

Energy Value Units
SCF Done: -1817.58096913 Eh
Zero-point correction 0.201653 Eh
Thermal correction to Energy 0.223483 Eh
Thermal correction to Enthalpy 0.224428 Eh
Thermal correction to Gibbs Free Energy 0.150800 Eh
Sum of electronic and zero-point Energies -1817.379317 Eh
Sum of electronic and thermal Energies -1817.357486 Eh
Sum of electronic and thermal Enthalpies -1817.356541 Eh
Sum of electronic and thermal Free Energies -1817.430169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3747 5.5055 0.0807 6.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5465 -131.8157 -143.5028 -2.9302 21.0340 -0.8149

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