GENERAL INFO

Title: 000258587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N5O5S
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: -1860.07678774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1704 0.0171 -2.7845 3.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6172 -196.1793 -165.5696 -10.7027 -2.5921 15.5256

JOB |

Energies

Energy Value Units
SCF Done: -1860.07674103 Eh
Zero-point correction 0.421216 Eh
Thermal correction to Energy 0.451387 Eh
Thermal correction to Enthalpy 0.452331 Eh
Thermal correction to Gibbs Free Energy 0.354849 Eh
Sum of electronic and zero-point Energies -1859.655525 Eh
Sum of electronic and thermal Energies -1859.625354 Eh
Sum of electronic and thermal Enthalpies -1859.624410 Eh
Sum of electronic and thermal Free Energies -1859.721892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7781 3.0442 0.1931 3.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3299 -200.7046 -188.4099 -18.5806 -9.3984 8.1598

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