GENERAL INFO

Title: 000291462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O6S
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: -1654.85264080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1898 -6.1435 -0.8391 6.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.1667 -170.6023 -164.0939 -1.6237 20.0784 -1.3155

JOB |

Energies

Energy Value Units
SCF Done: -1654.85271402 Eh
Zero-point correction 0.350781 Eh
Thermal correction to Energy 0.379513 Eh
Thermal correction to Enthalpy 0.380457 Eh
Thermal correction to Gibbs Free Energy 0.291056 Eh
Sum of electronic and zero-point Energies -1654.501933 Eh
Sum of electronic and thermal Energies -1654.473201 Eh
Sum of electronic and thermal Enthalpies -1654.472257 Eh
Sum of electronic and thermal Free Energies -1654.561658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 0.0447 -6.2025 6.2027

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7407 -163.3269 -170.6964 -19.5921 -0.1949 0.0290

Report data Creative Commons License
This HTML file Creative Commons License