GENERAL INFO

Title: 000247700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11NO4S
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: -1368.53164743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4733 2.3148 -0.9562 4.2821

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3774 -151.1629 -137.5987 24.5692 -9.6679 7.4955

JOB |

Energies

Energy Value Units
SCF Done: -1368.53161751 Eh
Zero-point correction 0.231841 Eh
Thermal correction to Energy 0.250911 Eh
Thermal correction to Enthalpy 0.251855 Eh
Thermal correction to Gibbs Free Energy 0.182347 Eh
Sum of electronic and zero-point Energies -1368.299777 Eh
Sum of electronic and thermal Energies -1368.280706 Eh
Sum of electronic and thermal Enthalpies -1368.279762 Eh
Sum of electronic and thermal Free Energies -1368.349270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3599 2.6549 -0.0317 4.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8229 -151.6108 -134.2866 29.2449 -0.1184 0.0850

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