GENERAL INFO

Title: 000234410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5NO3S
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: -947.397077475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1783 -1.1904 -2.1801 2.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6009 -74.1417 -73.9827 -25.5131 7.7771 -2.8351

JOB |

Energies

Energy Value Units
SCF Done: -947.397060383 Eh
Zero-point correction 0.108379 Eh
Thermal correction to Energy 0.119985 Eh
Thermal correction to Enthalpy 0.120930 Eh
Thermal correction to Gibbs Free Energy 0.068645 Eh
Sum of electronic and zero-point Energies -947.288681 Eh
Sum of electronic and thermal Energies -947.277075 Eh
Sum of electronic and thermal Enthalpies -947.276131 Eh
Sum of electronic and thermal Free Energies -947.328415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1730 0.3422 2.4629 2.7494

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5243 -69.7679 -75.6018 25.3243 1.7543 -2.5567

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