GENERAL INFO

Title: 000274765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O5S
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: -1500.35924516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8382 1.8448 3.6777 4.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6049 -135.2601 -153.5660 -2.2214 -2.1520 -7.1054

JOB |

Energies

Energy Value Units
SCF Done: -1500.35922588 Eh
Zero-point correction 0.277330 Eh
Thermal correction to Energy 0.298985 Eh
Thermal correction to Enthalpy 0.299929 Eh
Thermal correction to Gibbs Free Energy 0.224914 Eh
Sum of electronic and zero-point Energies -1500.081896 Eh
Sum of electronic and thermal Energies -1500.060241 Eh
Sum of electronic and thermal Enthalpies -1500.059297 Eh
Sum of electronic and thermal Free Energies -1500.134312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9852 1.6098 -3.6715 4.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2597 -134.5450 -155.1324 2.0997 -1.4995 6.2673

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