GENERAL INFO

Title: 000008483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1062.92165635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5467 -4.2788 -1.4972 7.1635

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2048 -89.0789 -93.5786 14.7397 -9.2135 -1.1323

JOB |

Energies

Energy Value Units
SCF Done: -1062.92166186 Eh
Zero-point correction 0.161840 Eh
Thermal correction to Energy 0.175810 Eh
Thermal correction to Enthalpy 0.176754 Eh
Thermal correction to Gibbs Free Energy 0.119941 Eh
Sum of electronic and zero-point Energies -1062.759821 Eh
Sum of electronic and thermal Energies -1062.745852 Eh
Sum of electronic and thermal Enthalpies -1062.744907 Eh
Sum of electronic and thermal Free Energies -1062.801720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6536 4.1365 1.4965 7.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3112 -89.5967 -93.8750 -15.7690 9.1865 -0.7430

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