GENERAL INFO

Title: 000291467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N2O4S3
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: -2455.12195546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1786 -4.2759 -6.9985 8.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.1618 -218.3545 -212.2808 47.2687 -9.6948 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -2455.12183636 Eh
Zero-point correction 0.413443 Eh
Thermal correction to Energy 0.444431 Eh
Thermal correction to Enthalpy 0.445375 Eh
Thermal correction to Gibbs Free Energy 0.346805 Eh
Sum of electronic and zero-point Energies -2454.708393 Eh
Sum of electronic and thermal Energies -2454.677406 Eh
Sum of electronic and thermal Enthalpies -2454.676461 Eh
Sum of electronic and thermal Free Energies -2454.775031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4461 4.3481 -6.9409 8.2025

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.0149 -198.7424 -212.0276 46.5287 10.8306 4.6018

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