GENERAL INFO

Title: 000263842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O13S
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: -2259.48029163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0846 -0.0053 5.5744 8.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-248.3998 -215.2312 -215.0491 3.2933 -15.5242 19.0375

JOB |

Energies

Energy Value Units
SCF Done: -2259.48027032 Eh
Zero-point correction 0.435794 Eh
Thermal correction to Energy 0.474433 Eh
Thermal correction to Enthalpy 0.475378 Eh
Thermal correction to Gibbs Free Energy 0.358997 Eh
Sum of electronic and zero-point Energies -2259.044476 Eh
Sum of electronic and thermal Energies -2259.005837 Eh
Sum of electronic and thermal Enthalpies -2259.004893 Eh
Sum of electronic and thermal Free Energies -2259.121274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8627 5.2519 2.4794 8.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.0820 -195.7194 -234.4593 -6.1332 -13.8369 -6.8475

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