GENERAL INFO

Title: 000236646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO4S
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: -1023.65562529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2138 -3.4334 4.8001 9.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8844 -79.5950 -89.0428 -10.1120 6.2658 -2.8141

JOB |

Energies

Energy Value Units
SCF Done: -1023.65565118 Eh
Zero-point correction 0.134292 Eh
Thermal correction to Energy 0.147704 Eh
Thermal correction to Enthalpy 0.148649 Eh
Thermal correction to Gibbs Free Energy 0.093118 Eh
Sum of electronic and zero-point Energies -1023.521360 Eh
Sum of electronic and thermal Energies -1023.507947 Eh
Sum of electronic and thermal Enthalpies -1023.507003 Eh
Sum of electronic and thermal Free Energies -1023.562533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2467 -3.9587 -4.3216 9.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2769 -79.1249 -89.1022 9.7351 4.5532 2.0905

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