GENERAL INFO

Title: 000145843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 O 5 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: -1098.69908366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9373 3.4085 -2.5007 4.3301

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2062 -85.6041 -92.3025 -14.5892 -11.1695 1.7479

JOB |

Energies

Energy Value Units
SCF Done: -1098.69908347 Eh
Zero-point correction 0.137343 Eh
Thermal correction to Energy 0.151653 Eh
Thermal correction to Enthalpy 0.152597 Eh
Thermal correction to Gibbs Free Energy 0.093351 Eh
Sum of electronic and zero-point Energies -1098.561740 Eh
Sum of electronic and thermal Energies -1098.547431 Eh
Sum of electronic and thermal Enthalpies -1098.546487 Eh
Sum of electronic and thermal Free Energies -1098.605732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8492 3.2404 2.7439 4.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6352 -85.0738 -91.5563 16.1234 -9.1902 -1.7464

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