GENERAL INFO

Title: 000145804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79051
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: -1139.03059678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0890 0.6742 -1.3349 7.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1217 -88.2890 -107.8734 -4.5397 10.1548 -0.0341

JOB |

Energies

Energy Value Units
SCF Done: -1139.03060106 Eh
Zero-point correction 0.174496 Eh
Thermal correction to Energy 0.189999 Eh
Thermal correction to Enthalpy 0.190943 Eh
Thermal correction to Gibbs Free Energy 0.131734 Eh
Sum of electronic and zero-point Energies -1138.856105 Eh
Sum of electronic and thermal Energies -1138.840602 Eh
Sum of electronic and thermal Enthalpies -1138.839658 Eh
Sum of electronic and thermal Free Energies -1138.898867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0867 0.4828 1.4263 7.2449

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2079 -87.9688 -108.2376 4.3271 9.5728 -0.2930

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