GENERAL INFO

Title: 000149775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 N 3 O 4 S 1
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: -1712.22400149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5311 -3.3226 -0.9666 3.7839

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3302 -171.7485 -174.4901 17.9964 -3.9164 15.1426

JOB |

Energies

Energy Value Units
SCF Done: -1712.22397381 Eh
Zero-point correction 0.386164 Eh
Thermal correction to Energy 0.414949 Eh
Thermal correction to Enthalpy 0.415894 Eh
Thermal correction to Gibbs Free Energy 0.324149 Eh
Sum of electronic and zero-point Energies -1711.837810 Eh
Sum of electronic and thermal Energies -1711.809024 Eh
Sum of electronic and thermal Enthalpies -1711.808080 Eh
Sum of electronic and thermal Free Energies -1711.899825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9019 -3.6390 -0.5183 3.7848

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.4380 -156.4797 -179.8065 -11.3785 -9.8134 -5.0164

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