GENERAL INFO

Title: 000219926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO4S
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: -1369.75229092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9780 2.0636 1.5649 5.6114

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9152 -108.0425 -141.6823 -9.9810 -6.7050 -11.4439

JOB |

Energies

Energy Value Units
SCF Done: -1369.75225462 Eh
Zero-point correction 0.254376 Eh
Thermal correction to Energy 0.274187 Eh
Thermal correction to Enthalpy 0.275131 Eh
Thermal correction to Gibbs Free Energy 0.205212 Eh
Sum of electronic and zero-point Energies -1369.497878 Eh
Sum of electronic and thermal Energies -1369.478068 Eh
Sum of electronic and thermal Enthalpies -1369.477124 Eh
Sum of electronic and thermal Free Energies -1369.547042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0221 1.7140 1.8247 5.6115

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7413 -105.3265 -143.9940 -6.9367 -7.5230 -7.3142

Report data Creative Commons License
This HTML file Creative Commons License