GENERAL INFO

Title: 000281443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO3S
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: -1065.15475641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0213 1.5648 2.6527 5.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1515 -88.6388 -91.6127 -11.7793 -0.9780 -8.3805

JOB |

Energies

Energy Value Units
SCF Done: -1065.15476758 Eh
Zero-point correction 0.193022 Eh
Thermal correction to Energy 0.208481 Eh
Thermal correction to Enthalpy 0.209425 Eh
Thermal correction to Gibbs Free Energy 0.146538 Eh
Sum of electronic and zero-point Energies -1064.961745 Eh
Sum of electronic and thermal Energies -1064.946287 Eh
Sum of electronic and thermal Enthalpies -1064.945342 Eh
Sum of electronic and thermal Free Energies -1065.008229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6222 -4.5901 -1.3965 5.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1637 -109.0753 -92.0222 2.1257 -3.6167 -2.6104

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