GENERAL INFO

Title: 000292494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NO2S
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: -988.725723668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9120 -0.9795 4.0502 5.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6840 -84.6173 -91.4679 6.3286 12.0746 -5.4414

JOB |

Energies

Energy Value Units
SCF Done: -988.725747210 Eh
Zero-point correction 0.166809 Eh
Thermal correction to Energy 0.179457 Eh
Thermal correction to Enthalpy 0.180402 Eh
Thermal correction to Gibbs Free Energy 0.127699 Eh
Sum of electronic and zero-point Energies -988.558938 Eh
Sum of electronic and thermal Energies -988.546290 Eh
Sum of electronic and thermal Enthalpies -988.545346 Eh
Sum of electronic and thermal Free Energies -988.598048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8047 -1.0761 4.1011 5.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3111 -84.2868 -91.6446 5.8419 11.0579 -4.5599

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