GENERAL INFO

Title: 000299071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3S
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: -1104.47795712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2639 -2.2914 0.9976 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9805 -92.7985 -108.9105 8.5638 -8.4041 10.1508

JOB |

Energies

Energy Value Units
SCF Done: -1104.47801164 Eh
Zero-point correction 0.221049 Eh
Thermal correction to Energy 0.238260 Eh
Thermal correction to Enthalpy 0.239205 Eh
Thermal correction to Gibbs Free Energy 0.173619 Eh
Sum of electronic and zero-point Energies -1104.256963 Eh
Sum of electronic and thermal Energies -1104.239751 Eh
Sum of electronic and thermal Enthalpies -1104.238807 Eh
Sum of electronic and thermal Free Energies -1104.304393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0527 2.4891 0.7345 2.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0727 -92.9018 -106.9973 9.6618 7.7837 -10.8555

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