GENERAL INFO

Title: 000270143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N2O4S
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: -1658.14667771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0318 -4.1161 -4.0683 9.1071

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.1062 -168.0420 -174.4473 31.9400 11.7092 -4.4530

JOB |

Energies

Energy Value Units
SCF Done: -1658.14672960 Eh
Zero-point correction 0.393447 Eh
Thermal correction to Energy 0.421345 Eh
Thermal correction to Enthalpy 0.422290 Eh
Thermal correction to Gibbs Free Energy 0.330402 Eh
Sum of electronic and zero-point Energies -1657.753283 Eh
Sum of electronic and thermal Energies -1657.725384 Eh
Sum of electronic and thermal Enthalpies -1657.724440 Eh
Sum of electronic and thermal Free Energies -1657.816327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1227 4.2047 3.8102 9.1066

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9177 -166.2489 -174.6186 -28.8810 -8.8079 -5.2721

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