GENERAL INFO

Title: 000250653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO4S
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: -1062.92194341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4521 1.6970 -4.0797 4.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7703 -87.7150 -91.3937 11.4213 -9.8874 4.4107

JOB |

Energies

Energy Value Units
SCF Done: -1062.92196304 Eh
Zero-point correction 0.161909 Eh
Thermal correction to Energy 0.176514 Eh
Thermal correction to Enthalpy 0.177458 Eh
Thermal correction to Gibbs Free Energy 0.118742 Eh
Sum of electronic and zero-point Energies -1062.760054 Eh
Sum of electronic and thermal Energies -1062.745449 Eh
Sum of electronic and thermal Enthalpies -1062.744505 Eh
Sum of electronic and thermal Free Energies -1062.803221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 -1.3606 -4.0932 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3117 -84.5423 -95.8442 2.4110 -13.4067 -0.0347

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