GENERAL INFO

Title: 000206535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2O4S
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: -1425.04646652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8931 0.2290 -2.8413 6.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7712 -135.7695 -148.2222 -2.5605 -21.3954 13.5718

JOB |

Energies

Energy Value Units
SCF Done: -1425.04647521 Eh
Zero-point correction 0.270475 Eh
Thermal correction to Energy 0.291703 Eh
Thermal correction to Enthalpy 0.292647 Eh
Thermal correction to Gibbs Free Energy 0.215695 Eh
Sum of electronic and zero-point Energies -1424.776001 Eh
Sum of electronic and thermal Energies -1424.754773 Eh
Sum of electronic and thermal Enthalpies -1424.753828 Eh
Sum of electronic and thermal Free Energies -1424.830780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9319 0.5339 2.7157 6.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3678 -140.4417 -143.2113 -0.6054 -20.9391 -14.1685

Report data Creative Commons License
This HTML file Creative Commons License