GENERAL INFO

Title: 000211664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O4S2
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: -2020.52404305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4254 -3.5167 2.1130 7.6235

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3165 -173.0994 -181.2656 17.0949 -5.7743 -3.4704

JOB |

Energies

Energy Value Units
SCF Done: -2020.52404175 Eh
Zero-point correction 0.434219 Eh
Thermal correction to Energy 0.464899 Eh
Thermal correction to Enthalpy 0.465843 Eh
Thermal correction to Gibbs Free Energy 0.369341 Eh
Sum of electronic and zero-point Energies -2020.089823 Eh
Sum of electronic and thermal Energies -2020.059143 Eh
Sum of electronic and thermal Enthalpies -2020.058199 Eh
Sum of electronic and thermal Free Energies -2020.154701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3677 -3.8192 1.7259 7.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0226 -174.6290 -180.6181 17.0671 -3.6059 -4.3354

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