GENERAL INFO

Title: 000231991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139530
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: -1141.16561146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2658 8.6177 1.3619 8.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0819 -113.6195 -99.5448 5.3463 2.8513 2.7294

JOB |

Energies

Energy Value Units
SCF Done: -1141.16560928 Eh
Zero-point correction 0.203847 Eh
Thermal correction to Energy 0.219839 Eh
Thermal correction to Enthalpy 0.220783 Eh
Thermal correction to Gibbs Free Energy 0.158549 Eh
Sum of electronic and zero-point Energies -1140.961763 Eh
Sum of electronic and thermal Energies -1140.945770 Eh
Sum of electronic and thermal Enthalpies -1140.944826 Eh
Sum of electronic and thermal Free Energies -1141.007060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3233 -8.5907 1.4737 8.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0452 -111.0337 -99.5395 4.8307 -2.8765 -2.5768

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