GENERAL INFO

Title: 000239585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153837
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: -1062.92005359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3005 4.2211 3.3027 5.5152

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3709 -93.9416 -90.6328 -1.8518 11.6549 -6.0256

JOB |

Energies

Energy Value Units
SCF Done: -1062.92006013 Eh
Zero-point correction 0.162077 Eh
Thermal correction to Energy 0.176668 Eh
Thermal correction to Enthalpy 0.177612 Eh
Thermal correction to Gibbs Free Energy 0.120582 Eh
Sum of electronic and zero-point Energies -1062.757983 Eh
Sum of electronic and thermal Energies -1062.743392 Eh
Sum of electronic and thermal Enthalpies -1062.742448 Eh
Sum of electronic and thermal Free Energies -1062.799479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4266 4.2971 3.1498 5.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9446 -93.6076 -90.8241 -1.7693 10.9925 -4.8742

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