GENERAL INFO

Title: 000242629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO3S
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: -1217.24467712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5848 -7.8820 -1.9900 8.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2795 -128.7847 -119.1439 -0.2291 6.5821 -2.1907

JOB |

Energies

Energy Value Units
SCF Done: -1217.24466176 Eh
Zero-point correction 0.214055 Eh
Thermal correction to Energy 0.230948 Eh
Thermal correction to Enthalpy 0.231892 Eh
Thermal correction to Gibbs Free Energy 0.166466 Eh
Sum of electronic and zero-point Energies -1217.030607 Eh
Sum of electronic and thermal Energies -1217.013714 Eh
Sum of electronic and thermal Enthalpies -1217.012770 Eh
Sum of electronic and thermal Free Energies -1217.078196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5459 -8.1282 -0.4675 8.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8481 -126.2764 -117.5822 -1.7136 7.9366 -0.8279

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