GENERAL INFO

Title: 000242647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4S
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: -1101.05615474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6613 0.8635 3.4461 5.8608

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2784 -87.3896 -95.0612 -5.0550 -6.7392 -4.0695

JOB |

Energies

Energy Value Units
SCF Done: -1101.05617901 Eh
Zero-point correction 0.170142 Eh
Thermal correction to Energy 0.184751 Eh
Thermal correction to Enthalpy 0.185695 Eh
Thermal correction to Gibbs Free Energy 0.123998 Eh
Sum of electronic and zero-point Energies -1100.886037 Eh
Sum of electronic and thermal Energies -1100.871428 Eh
Sum of electronic and thermal Enthalpies -1100.870484 Eh
Sum of electronic and thermal Free Energies -1100.932181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6137 -1.3083 3.3691 5.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8865 -86.1172 -96.4136 -0.5844 -6.9279 2.3289

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