GENERAL INFO

Title: 000006868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1139.02885131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1284 -0.3677 -1.2691 9.2235

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1618 -93.3017 -107.9575 -3.7868 9.5525 1.5388

JOB |

Energies

Energy Value Units
SCF Done: -1139.02888368 Eh
Zero-point correction 0.174007 Eh
Thermal correction to Energy 0.189659 Eh
Thermal correction to Enthalpy 0.190604 Eh
Thermal correction to Gibbs Free Energy 0.131126 Eh
Sum of electronic and zero-point Energies -1138.854876 Eh
Sum of electronic and thermal Energies -1138.839224 Eh
Sum of electronic and thermal Enthalpies -1138.838280 Eh
Sum of electronic and thermal Free Energies -1138.897758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0893 -0.6655 1.4188 9.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3334 -93.2195 -108.2377 3.8568 9.1072 -1.5956

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