GENERAL INFO

Title: 000192259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 6 S 1
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: -1668.83621909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8644 -1.4559 -2.4503 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8134 -176.3591 -164.4572 -31.2847 14.6069 4.8175

JOB |

Energies

Energy Value Units
SCF Done: -1668.83622874 Eh
Zero-point correction 0.302835 Eh
Thermal correction to Energy 0.327474 Eh
Thermal correction to Enthalpy 0.328418 Eh
Thermal correction to Gibbs Free Energy 0.244072 Eh
Sum of electronic and zero-point Energies -1668.533394 Eh
Sum of electronic and thermal Energies -1668.508755 Eh
Sum of electronic and thermal Enthalpies -1668.507811 Eh
Sum of electronic and thermal Free Energies -1668.592157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9777 0.1134 -2.5578 7.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6682 -176.1929 -164.3782 -35.2752 4.2892 -0.1123

Report data Creative Commons License
This HTML file Creative Commons License