GENERAL INFO

Title: 000262694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5S
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: -1272.02592091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4886 1.8313 -0.5969 3.9850

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4704 -121.0188 -113.2715 -4.5702 0.2769 -4.8093

JOB |

Energies

Energy Value Units
SCF Done: -1272.02594431 Eh
Zero-point correction 0.243041 Eh
Thermal correction to Energy 0.260634 Eh
Thermal correction to Enthalpy 0.261579 Eh
Thermal correction to Gibbs Free Energy 0.196335 Eh
Sum of electronic and zero-point Energies -1271.782903 Eh
Sum of electronic and thermal Energies -1271.765310 Eh
Sum of electronic and thermal Enthalpies -1271.764366 Eh
Sum of electronic and thermal Free Energies -1271.829609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4872 1.7673 0.7740 3.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2150 -121.8015 -112.6323 5.0503 1.1923 3.9743

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