GENERAL INFO

Title: 000278068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO5S
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: -1366.36959231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1574 -5.0860 -1.4499 5.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0925 -136.8949 -135.7975 -1.7364 5.3119 -0.5094

JOB |

Energies

Energy Value Units
SCF Done: -1366.36959094 Eh
Zero-point correction 0.201182 Eh
Thermal correction to Energy 0.219525 Eh
Thermal correction to Enthalpy 0.220469 Eh
Thermal correction to Gibbs Free Energy 0.153136 Eh
Sum of electronic and zero-point Energies -1366.168409 Eh
Sum of electronic and thermal Energies -1366.150066 Eh
Sum of electronic and thermal Enthalpies -1366.149122 Eh
Sum of electronic and thermal Free Energies -1366.216455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2428 -5.2578 -0.3469 5.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7505 -133.2634 -135.5592 -0.0059 5.7158 0.3824

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