GENERAL INFO

Title: 000286204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO3S2
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: -1423.77591847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8825 -4.6550 -0.8606 5.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1028 -98.8670 -113.9881 6.8937 16.4873 8.0680

JOB |

Energies

Energy Value Units
SCF Done: -1423.77591585 Eh
Zero-point correction 0.167606 Eh
Thermal correction to Energy 0.182126 Eh
Thermal correction to Enthalpy 0.183070 Eh
Thermal correction to Gibbs Free Energy 0.124429 Eh
Sum of electronic and zero-point Energies -1423.608310 Eh
Sum of electronic and thermal Energies -1423.593790 Eh
Sum of electronic and thermal Enthalpies -1423.592846 Eh
Sum of electronic and thermal Free Energies -1423.651487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1304 -2.1567 -4.6401 5.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0439 -112.4346 -104.4867 -15.6181 -0.7730 8.5128

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