GENERAL INFO

Title: 000263067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N2O4S
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: -1656.96037916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1342 2.8616 4.9259 12.5069

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3321 -179.6379 -179.8619 17.0150 10.0028 -7.7182

JOB |

Energies

Energy Value Units
SCF Done: -1656.96035986 Eh
Zero-point correction 0.370874 Eh
Thermal correction to Energy 0.397979 Eh
Thermal correction to Enthalpy 0.398924 Eh
Thermal correction to Gibbs Free Energy 0.308581 Eh
Sum of electronic and zero-point Energies -1656.589486 Eh
Sum of electronic and thermal Energies -1656.562380 Eh
Sum of electronic and thermal Enthalpies -1656.561436 Eh
Sum of electronic and thermal Free Energies -1656.651779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2983 3.2393 4.2768 12.5074

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5920 -180.5169 -178.3378 16.2927 9.1905 -6.8878

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