GENERAL INFO

Title: 000290028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O4S
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: -1426.12147251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4161 -2.9935 3.9299 5.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9896 -141.5133 -126.8701 -8.2047 5.9778 7.4628

JOB |

Energies

Energy Value Units
SCF Done: -1426.12149600 Eh
Zero-point correction 0.290094 Eh
Thermal correction to Energy 0.312617 Eh
Thermal correction to Enthalpy 0.313561 Eh
Thermal correction to Gibbs Free Energy 0.234899 Eh
Sum of electronic and zero-point Energies -1425.831402 Eh
Sum of electronic and thermal Energies -1425.808879 Eh
Sum of electronic and thermal Enthalpies -1425.807935 Eh
Sum of electronic and thermal Free Energies -1425.886597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4440 4.8293 -0.9740 5.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3157 -136.3151 -132.2017 -7.7319 3.0827 11.0861

Report data Creative Commons License
This HTML file Creative Commons License