GENERAL INFO

Title: 000217658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7NO2S
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: -835.474135679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 -1.3857 -0.1739 1.4245

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0343 -76.9040 -63.6990 7.7538 -0.9054 2.0063

JOB |

Energies

Energy Value Units
SCF Done: -835.474144481 Eh
Zero-point correction 0.122978 Eh
Thermal correction to Energy 0.132952 Eh
Thermal correction to Enthalpy 0.133896 Eh
Thermal correction to Gibbs Free Energy 0.086214 Eh
Sum of electronic and zero-point Energies -835.351166 Eh
Sum of electronic and thermal Energies -835.341193 Eh
Sum of electronic and thermal Enthalpies -835.340249 Eh
Sum of electronic and thermal Free Energies -835.387931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2683 1.3668 0.2999 1.4248

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9731 -77.0326 -63.4557 -7.5318 0.4683 0.4402

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