GENERAL INFO

Title: 000218558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O4S
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: -1661.66612321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5655 -0.1417 4.7020 4.7380

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1697 -172.3135 -187.2421 -16.5994 -19.0603 10.2062

JOB |

Energies

Energy Value Units
SCF Done: -1661.66608861 Eh
Zero-point correction 0.462779 Eh
Thermal correction to Energy 0.489304 Eh
Thermal correction to Enthalpy 0.490249 Eh
Thermal correction to Gibbs Free Energy 0.404281 Eh
Sum of electronic and zero-point Energies -1661.203310 Eh
Sum of electronic and thermal Energies -1661.176784 Eh
Sum of electronic and thermal Enthalpies -1661.175840 Eh
Sum of electronic and thermal Free Energies -1661.261808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2225 1.3935 -4.5233 4.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.2898 -152.6265 -189.7597 7.8571 -10.1656 -9.6669

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