GENERAL INFO

Title: 000266839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O4S
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: -1386.88191038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5906 3.5850 -4.4571 5.7504

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5500 -142.5572 -132.6972 36.1286 -0.4026 -0.3642

JOB |

Energies

Energy Value Units
SCF Done: -1386.88192044 Eh
Zero-point correction 0.263130 Eh
Thermal correction to Energy 0.283477 Eh
Thermal correction to Enthalpy 0.284421 Eh
Thermal correction to Gibbs Free Energy 0.211142 Eh
Sum of electronic and zero-point Energies -1386.618791 Eh
Sum of electronic and thermal Energies -1386.598443 Eh
Sum of electronic and thermal Enthalpies -1386.597499 Eh
Sum of electronic and thermal Free Energies -1386.670778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0548 4.0885 4.0430 5.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9620 -125.4416 -131.4977 -24.0869 -0.7236 -2.1300

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