GENERAL INFO

Title: 000059547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 1 O 4 S 1
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: -1061.79851366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7393 -1.4471 0.0754 5.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3012 -86.8001 -88.4384 -17.0675 -1.6870 -0.5405

JOB |

Energies

Energy Value Units
SCF Done: -1061.79851268 Eh
Zero-point correction 0.141928 Eh
Thermal correction to Energy 0.155158 Eh
Thermal correction to Enthalpy 0.156102 Eh
Thermal correction to Gibbs Free Energy 0.099103 Eh
Sum of electronic and zero-point Energies -1061.656585 Eh
Sum of electronic and thermal Energies -1061.643355 Eh
Sum of electronic and thermal Enthalpies -1061.642411 Eh
Sum of electronic and thermal Free Energies -1061.699410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7398 1.4487 0.0152 5.9198

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9642 -86.5729 -88.3423 17.2872 -0.0805 0.0512

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