GENERAL INFO

Title: 000275088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7NO3S
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: -948.554668050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9739 -0.7430 -1.2412 6.1466

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9870 -83.0953 -82.8246 3.1635 -7.8631 7.3494

JOB |

Energies

Energy Value Units
SCF Done: -948.554623342 Eh
Zero-point correction 0.130052 Eh
Thermal correction to Energy 0.142790 Eh
Thermal correction to Enthalpy 0.143735 Eh
Thermal correction to Gibbs Free Energy 0.089246 Eh
Sum of electronic and zero-point Energies -948.424572 Eh
Sum of electronic and thermal Energies -948.411833 Eh
Sum of electronic and thermal Enthalpies -948.410889 Eh
Sum of electronic and thermal Free Energies -948.465377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8774 4.7669 -0.1277 6.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4743 -69.2314 -76.1716 14.3565 0.4601 0.0211

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