GENERAL INFO

Title: 000284383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9NO3S
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: -987.765741932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6937 -6.5296 -1.4549 8.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4970 -72.0232 -90.5475 15.3496 8.7105 -5.7176

JOB |

Energies

Energy Value Units
SCF Done: -987.765708373 Eh
Zero-point correction 0.159781 Eh
Thermal correction to Energy 0.172284 Eh
Thermal correction to Enthalpy 0.173229 Eh
Thermal correction to Gibbs Free Energy 0.120729 Eh
Sum of electronic and zero-point Energies -987.605928 Eh
Sum of electronic and thermal Energies -987.593424 Eh
Sum of electronic and thermal Enthalpies -987.592480 Eh
Sum of electronic and thermal Free Energies -987.644980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6528 6.6569 0.9065 8.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6146 -72.8198 -88.9436 -14.4267 -8.0398 -5.2122

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