GENERAL INFO

Title: 000245727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO4S
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: -1292.50609311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4548 -1.5909 0.6322 5.7171

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0403 -118.8382 -118.0629 6.4829 -7.0628 -5.4724

JOB |

Energies

Energy Value Units
SCF Done: -1292.50606935 Eh
Zero-point correction 0.220623 Eh
Thermal correction to Energy 0.238972 Eh
Thermal correction to Enthalpy 0.239916 Eh
Thermal correction to Gibbs Free Energy 0.169832 Eh
Sum of electronic and zero-point Energies -1292.285447 Eh
Sum of electronic and thermal Energies -1292.267098 Eh
Sum of electronic and thermal Enthalpies -1292.266154 Eh
Sum of electronic and thermal Free Energies -1292.336237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5567 0.6267 -1.1920 5.7175

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0794 -117.4963 -120.7528 8.8199 -6.8709 -4.7090

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