GENERAL INFO

Title: 000223194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N6O6S2
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: -2426.23046354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0464 -0.4186 0.0432 0.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2084 -238.7333 -261.7456 -0.0997 -49.3389 0.1318

JOB |

Energies

Energy Value Units
SCF Done: -2426.23048661 Eh
Zero-point correction 0.439235 Eh
Thermal correction to Energy 0.477426 Eh
Thermal correction to Enthalpy 0.478370 Eh
Thermal correction to Gibbs Free Energy 0.360813 Eh
Sum of electronic and zero-point Energies -2425.791251 Eh
Sum of electronic and thermal Energies -2425.753061 Eh
Sum of electronic and thermal Enthalpies -2425.752117 Eh
Sum of electronic and thermal Free Energies -2425.869674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0507 0.4197 0.0348 0.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1952 -238.5750 -250.7546 0.5223 63.5938 -0.2103

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