GENERAL INFO

Title: 000245182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148638
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: -1101.05803242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1017 1.7360 -0.5224 7.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2519 -96.4366 -94.7331 -7.4018 2.5925 0.6613

JOB |

Energies

Energy Value Units
SCF Done: -1101.05801785 Eh
Zero-point correction 0.170257 Eh
Thermal correction to Energy 0.184896 Eh
Thermal correction to Enthalpy 0.185840 Eh
Thermal correction to Gibbs Free Energy 0.125081 Eh
Sum of electronic and zero-point Energies -1100.887760 Eh
Sum of electronic and thermal Energies -1100.873122 Eh
Sum of electronic and thermal Enthalpies -1100.872178 Eh
Sum of electronic and thermal Free Energies -1100.932937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0769 -1.9082 0.0034 7.3297

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8928 -97.2031 -94.5094 -8.9956 0.0251 0.0259

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