GENERAL INFO

Title: 000277708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO3S
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: -1141.32024171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6516 -3.0675 -3.2136 6.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8823 -97.1637 -108.2897 9.0613 11.3877 -0.9673

JOB |

Energies

Energy Value Units
SCF Done: -1141.32022047 Eh
Zero-point correction 0.207611 Eh
Thermal correction to Energy 0.222144 Eh
Thermal correction to Enthalpy 0.223089 Eh
Thermal correction to Gibbs Free Energy 0.165411 Eh
Sum of electronic and zero-point Energies -1141.112609 Eh
Sum of electronic and thermal Energies -1141.098076 Eh
Sum of electronic and thermal Enthalpies -1141.097132 Eh
Sum of electronic and thermal Free Energies -1141.154809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3942 4.5516 1.1595 6.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5843 -102.6333 -104.5934 -13.1708 -4.6805 -6.0848

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